2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-[3-(diethylcarbamoyl)anilino]-4-oxobutanoic acid

C29H29ClN2O5 — CID 10142773

IUPAC2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-[3-(diethylcarbamoyl)anilino]-4-oxobutanoic acid
SMILESCCN(CC)C(=O)c1cccc(NC(=O)CC(CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)c1
InChIInChI=1S/C29H29ClN2O5/c1-3-32(4-2)28(35)22-6-5-7-25(16-22)31-27(34)18-23(29(36)37)17-26(33)21-10-8-19(9-11-21)20-12-14-24(30)15-13-20/h5-16,23H,3-4,17-18H2,1-2H3,(H,31,34)(H,36,37)
InChIKeySBFWGDTXUGXYJU-UHFFFAOYSA-N
MW521.01 g/mol
LogP5.79
Rot. Bonds11

About 2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-[3-(diethylcarbamoyl)anilino]-4-oxobutanoic acid

2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-[3-(diethylcarbamoyl)anilino]-4-oxobutanoic acid (PubChem CID 10142773) has the molecular formula C29H29ClN2O5 and a molecular weight of 521.01 g/mol. Its IUPAC name is 2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-[3-(diethylcarbamoyl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-[3-(diethylcarbamoyl)anilino]-4-oxobutanoic acid
PubChem CID10142773
Molecular FormulaC29H29ClN2O5
Molecular Weight521.01 g/mol
Exact Mass520.18
IUPAC Name2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-[3-(diethylcarbamoyl)anilino]-4-oxobutanoic acid
SMILESCCN(CC)C(=O)c1cccc(NC(=O)CC(CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)c1
InChIInChI=1S/C29H29ClN2O5/c1-3-32(4-2)28(35)22-6-5-7-25(16-22)31-27(34)18-23(29(36)37)17-26(33)21-10-8-19(9-11-21)20-12-14-24(30)15-13-20/h5-16,23H,3-4,17-18H2,1-2H3,(H,31,34)(H,36,37)
InChIKeySBFWGDTXUGXYJU-UHFFFAOYSA-N
XLogP5.79
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.01
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-[3-(diethylcarbamoyl)anilino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]amino]-N,N-diethylbenzamide
CID 8637200
4-[4-(4-chlorophenyl)phenyl]-2-[[2-(diethylcarbamoyl)phenyl]sulfanylmethyl]-4-oxobutanoic acid
CID 139902391
2-(2-anilino-2-oxoethyl)-4-[4-(4-methoxyphenyl)phenyl]-4-oxobutanoic acid
CID 10295441
N,N'-bis[3-(diethylcarbamoyl)phenyl]decanediamide
CID 17194651
4-(3-acetylanilino)-2-ethyl-4-oxobutanoic acid
CID 112517077
2-[[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913546
N,N-diethyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzamide
CID 54817607
3-[[2-(3,5-dichloroanilino)-2-oxoethyl]amino]-N,N-diethylbenzamide
CID 54832743
4-chloro-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]benzamide
CID 7958626
3-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-N,N-diethylbenzamide
CID 9229534
(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid
CID 15389685
N,N-diethyl-3-[[2-(prop-2-ynylamino)acetyl]amino]benzamide
CID 78913226

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-[3-(diethylcarbamoyl)anilino]-4-oxobutanoic acid?
The IUPAC name of 2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-[3-(diethylcarbamoyl)anilino]-4-oxobutanoic acid (CID 10142773) is 2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-[3-(diethylcarbamoyl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-[3-(diethylcarbamoyl)anilino]-4-oxobutanoic acid?
The canonical SMILES for 2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-[3-(diethylcarbamoyl)anilino]-4-oxobutanoic acid is CCN(CC)C(=O)c1cccc(NC(=O)CC(CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)c1.
What is the InChIKey of 2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-[3-(diethylcarbamoyl)anilino]-4-oxobutanoic acid?
The InChIKey is SBFWGDTXUGXYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O5/c1-3-32(4-2)28(35)22-6-5-7-25(16-22)31-27(34)18-23(29(36)37)17-26(33)21-10-8-19(9-11-21)20-12-14-24(30)15-13-20/h5-16,23H,3-4,17-18H2,1-2H3,(H,31,34)(H,36,37).
What are the key properties of 2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-[3-(diethylcarbamoyl)anilino]-4-oxobutanoic acid?
2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-[3-(diethylcarbamoyl)anilino]-4-oxobutanoic acid has a molecular weight of 521.01 g/mol, XLogP of 5.79, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-[3-(diethylcarbamoyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 10142773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).