2-[4-[[(2-methoxy-4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid

C32H31NO4S — CID 66774637

IUPAC2-[4-[[(2-methoxy-4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
SMILESCOc1cc(SC)ccc1C(=O)N(CCCc1ccccc1)Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C32H31NO4S/c1-37-30-21-26(38-2)18-19-29(30)31(34)33(20-8-11-23-9-4-3-5-10-23)22-24-14-16-25(17-15-24)27-12-6-7-13-28(27)32(35)36/h3-7,9-10,12-19,21H,8,11,20,22H2,1-2H3,(H,35,36)
InChIKeyQYLFPSHWUJQTSY-UHFFFAOYSA-N
MW525.67 g/mol
LogP7.06
Rot. Bonds11

About 2-[4-[[(2-methoxy-4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid

2-[4-[[(2-methoxy-4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid (PubChem CID 66774637) has the molecular formula C32H31NO4S and a molecular weight of 525.67 g/mol. Its IUPAC name is 2-[4-[[(2-methoxy-4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[(2-methoxy-4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
PubChem CID66774637
Molecular FormulaC32H31NO4S
Molecular Weight525.67 g/mol
Exact Mass525.20
IUPAC Name2-[4-[[(2-methoxy-4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
SMILESCOc1cc(SC)ccc1C(=O)N(CCCc1ccccc1)Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C32H31NO4S/c1-37-30-21-26(38-2)18-19-29(30)31(34)33(20-8-11-23-9-4-3-5-10-23)22-24-14-16-25(17-15-24)27-12-6-7-13-28(27)32(35)36/h3-7,9-10,12-19,21H,8,11,20,22H2,1-2H3,(H,35,36)
InChIKeyQYLFPSHWUJQTSY-UHFFFAOYSA-N
XLogP7.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[(2-methoxy-4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[[(2,5-dichlorobenzoyl)-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid
CID 66775453
2-[4-[(3,5-dimethoxyphenyl)methyl-(3-phenylpropyl)carbamoyl]phenyl]benzoic acid
CID 66775571
2-[4-[[[2-fluoro-4-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66774821
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-[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]phenyl]benzoic acid
CID 66775343
2-[4-[[3-phenylpropyl-[4-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]benzoic acid
CID 66774761
2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid
CID 162648208
2-[4-[[[2-(3-chlorophenyl)acetyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66775465
2-[4-[[2-phenylbutanoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66774123
2-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid
CID 66773977
4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid
CID 66774944

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2-methoxy-4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[(2-methoxy-4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid (CID 66774637) is 2-[4-[[(2-methoxy-4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[(2-methoxy-4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[(2-methoxy-4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid is COc1cc(SC)ccc1C(=O)N(CCCc1ccccc1)Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[(2-methoxy-4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The InChIKey is QYLFPSHWUJQTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO4S/c1-37-30-21-26(38-2)18-19-29(30)31(34)33(20-8-11-23-9-4-3-5-10-23)22-24-14-16-25(17-15-24)27-12-6-7-13-28(27)32(35)36/h3-7,9-10,12-19,21H,8,11,20,22H2,1-2H3,(H,35,36).
What are the key properties of 2-[4-[[(2-methoxy-4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
2-[4-[[(2-methoxy-4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid has a molecular weight of 525.67 g/mol, XLogP of 7.06, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-methoxy-4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 66774637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).