2-[3-[4-(4-methoxyphenyl)phenyl]propanoylamino]benzoic acid

C23H21NO4 — CID 11617732

IUPAC2-[3-[4-(4-methoxyphenyl)phenyl]propanoylamino]benzoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)Nc3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C23H21NO4/c1-28-19-13-11-18(12-14-19)17-9-6-16(7-10-17)8-15-22(25)24-21-5-3-2-4-20(21)23(26)27/h2-7,9-14H,8,15H2,1H3,(H,24,25)(H,26,27)
InChIKeyKJWWUZLJAFQTOM-UHFFFAOYSA-N
MW375.42 g/mol
LogP4.63
Rot. Bonds7

About 2-[3-[4-(4-methoxyphenyl)phenyl]propanoylamino]benzoic acid

2-[3-[4-(4-methoxyphenyl)phenyl]propanoylamino]benzoic acid (PubChem CID 11617732) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is 2-[3-[4-(4-methoxyphenyl)phenyl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-[4-(4-methoxyphenyl)phenyl]propanoylamino]benzoic acid
PubChem CID11617732
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name2-[3-[4-(4-methoxyphenyl)phenyl]propanoylamino]benzoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)Nc3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C23H21NO4/c1-28-19-13-11-18(12-14-19)17-9-6-16(7-10-17)8-15-22(25)24-21-5-3-2-4-20(21)23(26)27/h2-7,9-14H,8,15H2,1H3,(H,24,25)(H,26,27)
InChIKeyKJWWUZLJAFQTOM-UHFFFAOYSA-N
XLogP4.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-methoxyphenyl)phenyl]propanoylamino]benzoic acid?
The IUPAC name of 2-[3-[4-(4-methoxyphenyl)phenyl]propanoylamino]benzoic acid (CID 11617732) is 2-[3-[4-(4-methoxyphenyl)phenyl]propanoylamino]benzoic acid.
What is the SMILES notation for 2-[3-[4-(4-methoxyphenyl)phenyl]propanoylamino]benzoic acid?
The canonical SMILES for 2-[3-[4-(4-methoxyphenyl)phenyl]propanoylamino]benzoic acid is COc1ccc(-c2ccc(CCC(=O)Nc3ccccc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[3-[4-(4-methoxyphenyl)phenyl]propanoylamino]benzoic acid?
The InChIKey is KJWWUZLJAFQTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4/c1-28-19-13-11-18(12-14-19)17-9-6-16(7-10-17)8-15-22(25)24-21-5-3-2-4-20(21)23(26)27/h2-7,9-14H,8,15H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[3-[4-(4-methoxyphenyl)phenyl]propanoylamino]benzoic acid?
2-[3-[4-(4-methoxyphenyl)phenyl]propanoylamino]benzoic acid has a molecular weight of 375.42 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-methoxyphenyl)phenyl]propanoylamino]benzoic acid is sourced from PubChem (CID 11617732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).