4-[[4-Hydroxy-3-[1-oxo-3-[3-(trifluoromethyl)phenyl]allyl]phenyl]amino]-4-oxobutyric acid

CAS

94094-55-0

Catalog Number

ACM94094550

Category

Other Products

Molecular Weight

407.339950 [g/mol]

Molecular Formula

C₂₀H₁₆F₃NO₅

MSDS COA Spec Sheet

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Specification

Synonyms

EINECS 302-157-3, CID6366415, 4-((4-Hydroxy-3-(1-oxo-3-(3-(trifluoromethyl)phenyl)allyl)phenyl)amino)-4-oxobutyric acid, 94094-55-0

IUPAC Name

4-[4-hydroxy-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino]-4-oxobutanoic acid

Canonical SMILES

C1=CC(=CC(=C1)C(F)(F)F)C=CC(=O)C2=C(C=CC(=C2)NC(=O)CCC(=O)O)O

InChI Key

YQDHPVFGGUCTPQ-GQCTYLIASA-N

Boiling Point

659.4ºC at 760mmHg

Flash Point

352.6ºC

Density

1.441g/cm³

EC Number

302-157-3

Exact Mass

407.09800

H-Bond Acceptor

H-Bond Donor

What is the molecular formula of the compound?

The molecular formula of the compound is C20H16F3NO5.

What are the synonyms of the compound?

The synonyms of the compound are 94094-55-0, EINECS 302-157-3, and 4-((4-Hydroxy-3-(1-oxo-3-(3-(trifluoromethyl)phenyl)allyl)phenyl)amino)-4-oxobutyric acid.

What is the molecular weight of the compound?

The molecular weight of the compound is 407.3 g/mol.

When was the compound created?

The compound was created on August 8, 2005.

When was the compound last modified?

The compound was last modified on December 30, 2023.

What is the IUPAC name of the compound?

The IUPAC name of the compound is 4-[4-hydroxy-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino]-4-oxobutanoic acid.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C20H16F3NO5/c21-20(22,23)13-3-1-2-12(10-13)4-6-16(25)15-11-14(5-7-17(15)26)24-18(27)8-9-19(28)29/h1-7,10-11,26H,8-9H2,(H,24,27)(H,28,29)/b6-4+.

What is the InChIKey of the compound?

The InChIKey of the compound is YQDHPVFGGUCTPQ-GQCTYLIASA-N.

What is the canonical SMILES of the compound?

The canonical SMILES of the compound is C1=CC(=CC(=C1)C(F)(F)F)C=CC(=O)C2=C(C=CC(=C2)NC(=O)CCC(=O)O)O.

What is the CAS number of the compound?

The CAS number of the compound is 94094-55-0.

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