CAS
96508-08-6 Purity
96%
96508-08-6 Purity
96%
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4-Chloro-3-[2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-4,4-dimethyl-3-oxovaleryamino]benzoic Acid 1-(Dodecyloxycarbonyl)pentyl Ester
CAS
96514-07-7
Catalog Number
ACM96514077
Category
Other Products
Molecular Weight
845.46224;g/mol
Molecular Formula
C47H61ClN4O8
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Specification
Synonyms
1,2,4-Triazolidine, benzoic acid deriv.;
IUPAC Name
(1-dodecoxy-1-oxohexan-2-yl)3-[[2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-chlorobenzoate
Canonical SMILES
CCCCCCCCCCCCOC(=O)C(CCCC)OC(=O)C1=CC(=C(C=C1)Cl)NC(=O)C(C(=O)C(C)(C)C)N2C(=O)N(N(C2=O)C3=CC=CC=C3)CC4=CC=CC=C4
InChI Key
LEBVFPJIXSBUMZ-UHFFFAOYSA-N
Density
1.194±0.06 g/cm³ (20 °C, 760 mmHg)
Exact Mass
844.41800
What is the molecular formula of the compound?
The molecular formula is C47H61ClN4O8.
What are some synonyms of the compound?
Some synonyms include 1-Dodecyloxycarbonylpentyl 3-[2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-4,4-d...
When was the compound created and last modified?
It was created on 2007-02-12 and last modified on 2023-12-30.
What is the IUPAC name of the compound?
The IUPAC name is (1-dodecoxy-1-oxohexan-2-yl) 3-[[2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-4,...
What is the InChI of the compound?
The InChI is InChI=1S/C47H61ClN4O8/c1-6-8-10-11-12-13-14-15-16-23-31-59-44(56)39(28-9-7-2)60-43(55)...
What is the InChIKey of the compound?
The InChIKey is LEBVFPJIXSBUMZ-UHFFFAOYSA-N.
What is the molecular weight of the compound?
The molecular weight is 845.5 g/mol.
How many hydrogen bond donor counts are there in the compound?
There is 1 hydrogen bond donor count.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value is 13.2.
How many rotatable bond counts are there in the compound?
There are 27 rotatable bond counts.
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