CAS
94158-14-2 Purity
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94158-14-2 Purity
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[2-[3-(1,5-Dihydro-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-ylidene)-1-propenyl]phenoxy]acetic acid
CAS
94158-17-5
Catalog Number
ACM94158175
Category
Other Products
Molecular Weight
362.378620 [g/mol]
Molecular Formula
C21H18N2O4
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Specification
Synonyms
EINECS 303-088-1, CID6433030, (2-(3-(1,5-Dihydro-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-ylidene)-1-propenyl)phenoxy)acetic acid, 94158-17-5
IUPAC Name
2-[2-[(E,3Z)-3-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)prop-1-enyl]phenoxy]acetic acid
Canonical SMILES
CC1=NN(C(=O)C1=CC=CC2=CC=CC=C2OCC(=O)O)C3=CC=CC=C3
InChI Key
CPDCFQUIJBFGEV-FHZYVREQSA-N
Boiling Point
562.7ºC at 760mmHg
Flash Point
294.1ºC
Density
1.21g/cm³
EC Number
303-088-1
Exact Mass
362.12700
H-Bond Acceptor
5
H-Bond Donor
1
What is the molecular formula of the compound with PubChem CID 6433030?
The molecular formula is C21H18N2O4.
When was the compound created in PubChem?
The compound was created on April 28, 2006.
What is the IUPAC Name of the compound?
The IUPAC Name is 2-[2-[(E,3Z)-3-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)prop-1-enyl]phenoxy]acetic acid.
What is the InChIKey of the compound?
The InChIKey is CPDCFQUIJBFGEV-FHZYVREQSA-N.
What is the Canonical SMILES of the compound?
The Canonical SMILES is CC1=NN(C(=O)C1=CC=CC2=CC=CC=C2OCC(=O)O).
How many hydrogen bond acceptors does the compound have?
The compound has 5 hydrogen bond acceptors.
What is the topological polar surface area of the compound?
The topological polar surface area is 79.2 Ų.
How many heavy atoms are present in the compound?
There are 27 heavy atoms in the compound.
Does the compound have any defined bond stereocenters?
Yes, the compound has 2 defined bond stereocenters.
Is the compound canonicalized in PubChem?
Yes, the compound is canonicalized in PubChem.
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CAS
94158-15-3 Purity
96%
94158-15-3 Purity
96%
