2-[4-[[(2,5-dichlorobenzoyl)-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid

C31H27Cl2NO4 — CID 66775453

IUPAC2-[4-[[(2,5-dichlorobenzoyl)-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid
SMILESCOc1ccc(CCCN(Cc2ccc(-c3ccccc3C(=O)O)cc2)C(=O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C31H27Cl2NO4/c1-38-25-15-10-21(11-16-25)5-4-18-34(30(35)28-19-24(32)14-17-29(28)33)20-22-8-12-23(13-9-22)26-6-2-3-7-27(26)31(36)37/h2-3,6-17,19H,4-5,18,20H2,1H3,(H,36,37)
InChIKeyQVYJHRWKOOVNSR-UHFFFAOYSA-N
MW548.47 g/mol
LogP7.64
Rot. Bonds10

About 2-[4-[[(2,5-dichlorobenzoyl)-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid

2-[4-[[(2,5-dichlorobenzoyl)-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid (PubChem CID 66775453) has the molecular formula C31H27Cl2NO4 and a molecular weight of 548.47 g/mol. Its IUPAC name is 2-[4-[[(2,5-dichlorobenzoyl)-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[(2,5-dichlorobenzoyl)-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid
PubChem CID66775453
Molecular FormulaC31H27Cl2NO4
Molecular Weight548.47 g/mol
Exact Mass547.13
IUPAC Name2-[4-[[(2,5-dichlorobenzoyl)-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid
SMILESCOc1ccc(CCCN(Cc2ccc(-c3ccccc3C(=O)O)cc2)C(=O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C31H27Cl2NO4/c1-38-25-15-10-21(11-16-25)5-4-18-34(30(35)28-19-24(32)14-17-29(28)33)20-22-8-12-23(13-9-22)26-6-2-3-7-27(26)31(36)37/h2-3,6-17,19H,4-5,18,20H2,1H3,(H,36,37)
InChIKeyQVYJHRWKOOVNSR-UHFFFAOYSA-N
XLogP7.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.47
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[[(2,5-dichlorobenzoyl)-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid with MolForge

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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-[(3,5-dimethoxyphenyl)methyl-(3-phenylpropyl)carbamoyl]phenyl]benzoic acid
CID 66775571
2-[4-[[[2-(3-chlorophenyl)acetyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66775465
2-[4-[[(2-methoxy-4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66774637
2-[4-[[(2-chloro-6-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66774938
2-[4-[[3-phenylpropyl-[4-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]benzoic acid
CID 66774761
2-[2-[4-[[(2-chloro-4,5-difluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid
CID 66775563
2-[4-[[[2-fluoro-4-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66774821
2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid
CID 162648208
2-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid
CID 66773977
5-chloro-2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid
CID 110076938
3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-methoxyphenyl)methyl]amino]propanoic acid
CID 69431407

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2,5-dichlorobenzoyl)-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[(2,5-dichlorobenzoyl)-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid (CID 66775453) is 2-[4-[[(2,5-dichlorobenzoyl)-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[(2,5-dichlorobenzoyl)-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[(2,5-dichlorobenzoyl)-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid is COc1ccc(CCCN(Cc2ccc(-c3ccccc3C(=O)O)cc2)C(=O)c2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 2-[4-[[(2,5-dichlorobenzoyl)-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid?
The InChIKey is QVYJHRWKOOVNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2NO4/c1-38-25-15-10-21(11-16-25)5-4-18-34(30(35)28-19-24(32)14-17-29(28)33)20-22-8-12-23(13-9-22)26-6-2-3-7-27(26)31(36)37/h2-3,6-17,19H,4-5,18,20H2,1H3,(H,36,37).
What are the key properties of 2-[4-[[(2,5-dichlorobenzoyl)-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid?
2-[4-[[(2,5-dichlorobenzoyl)-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid has a molecular weight of 548.47 g/mol, XLogP of 7.64, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2,5-dichlorobenzoyl)-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 66775453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).