2-[4-[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]phenyl]benzoic acid

C32H31NO6 — CID 66775343

IUPAC2-[4-[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]phenyl]benzoic acid
SMILESCOc1cc(C(=O)N(CCCc2ccccc2)c2ccc(-c3ccccc3C(=O)O)cc2)cc(OC)c1OC
InChIInChI=1S/C32H31NO6/c1-37-28-20-24(21-29(38-2)30(28)39-3)31(34)33(19-9-12-22-10-5-4-6-11-22)25-17-15-23(16-18-25)26-13-7-8-14-27(26)32(35)36/h4-8,10-11,13-18,20-21H,9,12,19H2,1-3H3,(H,35,36)
InChIKeyWIKNXQVJZWZSJY-UHFFFAOYSA-N
MW525.60 g/mol
LogP6.36
Rot. Bonds11

About 2-[4-[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]phenyl]benzoic acid

2-[4-[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]phenyl]benzoic acid (PubChem CID 66775343) has the molecular formula C32H31NO6 and a molecular weight of 525.60 g/mol. Its IUPAC name is 2-[4-[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]phenyl]benzoic acid
PubChem CID66775343
Molecular FormulaC32H31NO6
Molecular Weight525.60 g/mol
Exact Mass525.22
IUPAC Name2-[4-[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]phenyl]benzoic acid
SMILESCOc1cc(C(=O)N(CCCc2ccccc2)c2ccc(-c3ccccc3C(=O)O)cc2)cc(OC)c1OC
InChIInChI=1S/C32H31NO6/c1-37-28-20-24(21-29(38-2)30(28)39-3)31(34)33(19-9-12-22-10-5-4-6-11-22)25-17-15-23(16-18-25)26-13-7-8-14-27(26)32(35)36/h4-8,10-11,13-18,20-21H,9,12,19H2,1-3H3,(H,35,36)
InChIKeyWIKNXQVJZWZSJY-UHFFFAOYSA-N
XLogP6.36
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(3,5-dimethoxyphenyl)methyl-(3-phenylpropyl)carbamoyl]phenyl]benzoic acid
CID 66775571
4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid
CID 66774944
2-[4-[[(2-methoxy-4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66774637
2-[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
CID 100592353
2-[4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenyl]acetic acid
CID 66775075
2-[3-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid
CID 66775227
N-benzyl-3,4,5-trimethoxy-N-methylbenzamide
CID 669607
2-[4-[[[2-(4-methoxyphenyl)acetyl]-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid
CID 66774846
methyl 5-[[4-(2-hydroxyethoxy)-3,5-dimethoxybenzoyl]-(3-phenylpropyl)amino]pentanoate
CID 138559061
2-[4-[[(2,5-dichlorobenzoyl)-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid
CID 66775453
4-(2-amino-2-oxoethoxy)-N-benzyl-3,5-dimethoxy-N-phenylbenzamide
CID 55429568
2-[ethyl(2-phenylethyl)amino]ethanol;3,4,5-trimethoxybenzoic acid
CID 21152650

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]phenyl]benzoic acid?
The IUPAC name of 2-[4-[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]phenyl]benzoic acid (CID 66775343) is 2-[4-[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]phenyl]benzoic acid is COc1cc(C(=O)N(CCCc2ccccc2)c2ccc(-c3ccccc3C(=O)O)cc2)cc(OC)c1OC.
What is the InChIKey of 2-[4-[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]phenyl]benzoic acid?
The InChIKey is WIKNXQVJZWZSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO6/c1-37-28-20-24(21-29(38-2)30(28)39-3)31(34)33(19-9-12-22-10-5-4-6-11-22)25-17-15-23(16-18-25)26-13-7-8-14-27(26)32(35)36/h4-8,10-11,13-18,20-21H,9,12,19H2,1-3H3,(H,35,36).
What are the key properties of 2-[4-[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]phenyl]benzoic acid?
2-[4-[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]phenyl]benzoic acid has a molecular weight of 525.60 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]phenyl]benzoic acid is sourced from PubChem (CID 66775343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).