2-[4-[[[2-(4-methoxyphenyl)acetyl]-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid

C33H33NO5 — CID 66774846

IUPAC2-[4-[[[2-(4-methoxyphenyl)acetyl]-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid
SMILESCOc1ccc(CCCN(Cc2ccc(-c3ccccc3C(=O)O)cc2)C(=O)Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C33H33NO5/c1-38-28-17-11-24(12-18-28)6-5-21-34(32(35)22-25-13-19-29(39-2)20-14-25)23-26-9-15-27(16-10-26)30-7-3-4-8-31(30)33(36)37/h3-4,7-20H,5-6,21-23H2,1-2H3,(H,36,37)
InChIKeySYBNSUHAORRUHL-UHFFFAOYSA-N
MW523.63 g/mol
LogP6.27
Rot. Bonds12

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

2-[4-[[[2-(4-methoxyphenyl)acetyl]-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid (PubChem CID 66774846) has the molecular formula C33H33NO5 and a molecular weight of 523.63 g/mol. Its IUPAC name is 2-[4-[[[2-(4-methoxyphenyl)acetyl]-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[[2-(4-methoxyphenyl)acetyl]-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid
PubChem CID66774846
Molecular FormulaC33H33NO5
Molecular Weight523.63 g/mol
Exact Mass523.24
IUPAC Name2-[4-[[[2-(4-methoxyphenyl)acetyl]-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid
SMILESCOc1ccc(CCCN(Cc2ccc(-c3ccccc3C(=O)O)cc2)C(=O)Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C33H33NO5/c1-38-28-17-11-24(12-18-28)6-5-21-34(32(35)22-25-13-19-29(39-2)20-14-25)23-26-9-15-27(16-10-26)30-7-3-4-8-31(30)33(36)37/h3-4,7-20H,5-6,21-23H2,1-2H3,(H,36,37)
InChIKeySYBNSUHAORRUHL-UHFFFAOYSA-N
XLogP6.27
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[[2-(4-methoxyphenyl)acetyl]-[3-(4-methoxyphenyl)propyl]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-[[[2-(3-chlorophenyl)acetyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66775465
2-[4-[(3,5-dimethoxyphenyl)methyl-(3-phenylpropyl)carbamoyl]phenyl]benzoic acid
CID 66775571
2-[4-[[3-phenylpropyl-[4-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]benzoic acid
CID 66774761
2-[4-[[(2-methoxy-4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66774637
2-[4-[[2-phenylbutanoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66774123
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
2-[4-[[N-(3-methoxypropanoyl)anilino]methyl]phenyl]benzoic acid
CID 162669252
2-[4-(2-methoxyethyl)phenyl]benzoic acid
CID 61025269
N-benzyl-2-(3-methoxyphenyl)-N-(2-phenylethyl)acetamide
CID 55331004
2-(4-octylphenyl)benzoic acid
CID 23035037

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(4-methoxyphenyl)acetyl]-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[[2-(4-methoxyphenyl)acetyl]-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid (CID 66774846) is 2-[4-[[[2-(4-methoxyphenyl)acetyl]-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[[2-(4-methoxyphenyl)acetyl]-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[[2-(4-methoxyphenyl)acetyl]-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid is COc1ccc(CCCN(Cc2ccc(-c3ccccc3C(=O)O)cc2)C(=O)Cc2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[4-[[[2-(4-methoxyphenyl)acetyl]-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid?
The InChIKey is SYBNSUHAORRUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO5/c1-38-28-17-11-24(12-18-28)6-5-21-34(32(35)22-25-13-19-29(39-2)20-14-25)23-26-9-15-27(16-10-26)30-7-3-4-8-31(30)33(36)37/h3-4,7-20H,5-6,21-23H2,1-2H3,(H,36,37).
What are the key properties of 2-[4-[[[2-(4-methoxyphenyl)acetyl]-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid?
2-[4-[[[2-(4-methoxyphenyl)acetyl]-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid has a molecular weight of 523.63 g/mol, XLogP of 6.27, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-(4-methoxyphenyl)acetyl]-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 66774846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).