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

C29H30ClNO4 — CID 20790046

IUPAC4-[4-(4-chlorophenyl)phenyl]-2-[2-[3-(diethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid
SMILESCCN(CC)C(=O)c1cccc(CCC(CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)c1
InChIInChI=1S/C29H30ClNO4/c1-3-31(4-2)28(33)24-7-5-6-20(18-24)8-9-25(29(34)35)19-27(32)23-12-10-21(11-13-23)22-14-16-26(30)17-15-22/h5-7,10-18,25H,3-4,8-9,19H2,1-2H3,(H,34,35)
InChIKeyXSBODJHJPRCZJV-UHFFFAOYSA-N
MW492.02 g/mol
LogP6.40
Rot. Bonds11

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

4-[4-(4-chlorophenyl)phenyl]-2-[2-[3-(diethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid (PubChem CID 20790046) has the molecular formula C29H30ClNO4 and a molecular weight of 492.02 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)phenyl]-2-[2-[3-(diethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)phenyl]-2-[2-[3-(diethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid
PubChem CID20790046
Molecular FormulaC29H30ClNO4
Molecular Weight492.02 g/mol
Exact Mass491.19
IUPAC Name4-[4-(4-chlorophenyl)phenyl]-2-[2-[3-(diethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid
SMILESCCN(CC)C(=O)c1cccc(CCC(CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)c1
InChIInChI=1S/C29H30ClNO4/c1-3-31(4-2)28(33)24-7-5-6-20(18-24)8-9-25(29(34)35)19-27(32)23-12-10-21(11-13-23)22-14-16-26(30)17-15-22/h5-7,10-18,25H,3-4,8-9,19H2,1-2H3,(H,34,35)
InChIKeyXSBODJHJPRCZJV-UHFFFAOYSA-N
XLogP6.40
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.02
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 71585605
2-[[4-[(4-Chlorophenyl)methylcarbamoyl]phenyl]methyl]butanoic acid
CID 127042459
(E)-3-[3-(4-chlorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 170766378
(2S)-1-[4-chloro-3-(4-phenylphenyl)benzoyl]piperidine-2-carboxylic acid
CID 44280701
2-[[4-[(2-Chlorophenyl)methylcarbamoyl]phenyl]methyl]butanoic acid
CID 127039680
4-(4-Chlorophenyl)-2-(dibenzylamino)-4-oxobutanoic acid
CID 5173955
2-(4-Chlorobenzoyl)-5-(dimethylcarbamoyl)benzoic acid
CID 3008370
2-[3-[3-[[(4-Chloro-2-fluorobenzoyl)amino]methyl]phenyl]phenyl]acetic acid
CID 59219223
2-[3-[2-[[Benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-chlorophenyl]acetic acid
CID 66607380
2-[2-[4-[[(4-Chloro-2,5-difluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid
CID 66774837
3-[[4-[2-(4-Chlorophenyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxohexan-3-yl]benzoyl]amino]propanoic acid
CID 71029044
3-[[3,5-Bis(trifluoromethyl)benzoyl]-methylamino]-4-(4-chlorophenyl)butanoic acid
CID 88286210

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)phenyl]-2-[2-[3-(diethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(4-chlorophenyl)phenyl]-2-[2-[3-(diethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid (CID 20790046) is 4-[4-(4-chlorophenyl)phenyl]-2-[2-[3-(diethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(4-chlorophenyl)phenyl]-2-[2-[3-(diethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(4-chlorophenyl)phenyl]-2-[2-[3-(diethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid is CCN(CC)C(=O)c1cccc(CCC(CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)c1.
What is the InChIKey of 4-[4-(4-chlorophenyl)phenyl]-2-[2-[3-(diethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid?
The InChIKey is XSBODJHJPRCZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClNO4/c1-3-31(4-2)28(33)24-7-5-6-20(18-24)8-9-25(29(34)35)19-27(32)23-12-10-21(11-13-23)22-14-16-26(30)17-15-22/h5-7,10-18,25H,3-4,8-9,19H2,1-2H3,(H,34,35).
What are the key properties of 4-[4-(4-chlorophenyl)phenyl]-2-[2-[3-(diethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid?
4-[4-(4-chlorophenyl)phenyl]-2-[2-[3-(diethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid has a molecular weight of 492.02 g/mol, XLogP of 6.40, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)phenyl]-2-[2-[3-(diethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid is sourced from PubChem (CID 20790046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).