2-[4-[[[2-(3-chlorophenyl)acetyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid

C31H28ClNO3 — CID 66775465

IUPAC2-[4-[[[2-(3-chlorophenyl)acetyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CN(CCCc2ccccc2)C(=O)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C31H28ClNO3/c32-27-12-6-10-25(20-27)21-30(34)33(19-7-11-23-8-2-1-3-9-23)22-24-15-17-26(18-16-24)28-13-4-5-14-29(28)31(35)36/h1-6,8-10,12-18,20H,7,11,19,21-22H2,(H,35,36)
InChIKeyFDLXVZNGKNCBNW-UHFFFAOYSA-N
MW498.02 g/mol
LogP6.91
Rot. Bonds10

About 2-[4-[[[2-(3-chlorophenyl)acetyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid

2-[4-[[[2-(3-chlorophenyl)acetyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid (PubChem CID 66775465) has the molecular formula C31H28ClNO3 and a molecular weight of 498.02 g/mol. Its IUPAC name is 2-[4-[[[2-(3-chlorophenyl)acetyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[[2-(3-chlorophenyl)acetyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
PubChem CID66775465
Molecular FormulaC31H28ClNO3
Molecular Weight498.02 g/mol
Exact Mass497.18
IUPAC Name2-[4-[[[2-(3-chlorophenyl)acetyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CN(CCCc2ccccc2)C(=O)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C31H28ClNO3/c32-27-12-6-10-25(20-27)21-30(34)33(19-7-11-23-8-2-1-3-9-23)22-24-15-17-26(18-16-24)28-13-4-5-14-29(28)31(35)36/h1-6,8-10,12-18,20H,7,11,19,21-22H2,(H,35,36)
InChIKeyFDLXVZNGKNCBNW-UHFFFAOYSA-N
XLogP6.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.02
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[[[2-(4-methoxyphenyl)acetyl]-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid
CID 66774846
2-[4-[[(2-chloro-6-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66774938
2-[4-[[(2,5-dichlorobenzoyl)-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid
CID 66775453
N-benzyl-N-(2-bromoethyl)-2-(3-chlorophenyl)acetamide
CID 80656058
2-[4-[[2-phenylbutanoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66774123
2-[4-[[[2-fluoro-4-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66774821
2-[4-[[3-phenylpropyl-[4-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]benzoic acid
CID 66774761
2-[4-[(3,5-dimethoxyphenyl)methyl-(3-phenylpropyl)carbamoyl]phenyl]benzoic acid
CID 66775571
2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid
CID 162648208
2-[4-[[(2-methoxy-4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66774637
2-[2-[4-[[(2-chloro-4,5-difluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid
CID 66775563
3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid
CID 69427035

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(3-chlorophenyl)acetyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[[2-(3-chlorophenyl)acetyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid (CID 66775465) is 2-[4-[[[2-(3-chlorophenyl)acetyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[[2-(3-chlorophenyl)acetyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[[2-(3-chlorophenyl)acetyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccc(CN(CCCc2ccccc2)C(=O)Cc2cccc(Cl)c2)cc1.
What is the InChIKey of 2-[4-[[[2-(3-chlorophenyl)acetyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The InChIKey is FDLXVZNGKNCBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClNO3/c32-27-12-6-10-25(20-27)21-30(34)33(19-7-11-23-8-2-1-3-9-23)22-24-15-17-26(18-16-24)28-13-4-5-14-29(28)31(35)36/h1-6,8-10,12-18,20H,7,11,19,21-22H2,(H,35,36).
What are the key properties of 2-[4-[[[2-(3-chlorophenyl)acetyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
2-[4-[[[2-(3-chlorophenyl)acetyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid has a molecular weight of 498.02 g/mol, XLogP of 6.91, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-(3-chlorophenyl)acetyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 66775465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).