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

C17H17NO4 — CID 890858

IUPAC2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid
SMILESCOc1ccc(CCC(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H17NO4/c1-22-13-9-6-12(7-10-13)8-11-16(19)18-15-5-3-2-4-14(15)17(20)21/h2-7,9-10H,8,11H2,1H3,(H,18,19)(H,20,21)
InChIKeyYAGIVYNOUNSJPB-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.96
Rot. Bonds6

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

2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid (PubChem CID 890858) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid
PubChem CID890858
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid
SMILESCOc1ccc(CCC(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H17NO4/c1-22-13-9-6-12(7-10-13)8-11-16(19)18-15-5-3-2-4-14(15)17(20)21/h2-7,9-10H,8,11H2,1H3,(H,18,19)(H,20,21)
InChIKeyYAGIVYNOUNSJPB-UHFFFAOYSA-N
XLogP2.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[(4-Methoxyphenyl)amino]benzoic acid
CID 202918
N-(3',4'-dimethoxycinnamoyl)anthranilic acid
CID 5527
Avenanthramide A
CID 5281157
Avenanthramide B
CID 10087955
2-(((E)-3-(4-hydroxyphenyl)prop-2-enoyl)amino)benzoic acid
CID 6443019
2-(2-Methoxyphenylamino)benzoic acid
CID 202774
N-(p-Amylcinnamoyl)anthranilic acid
CID 5353376
5-Hydroxy-2-(((2E,4E)-5-(4-hydroxyphenyl)-1-oxo-2,4-pentadien-1-yl)amino)benzoic acid
CID 101688490

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid?
The IUPAC name of 2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid (CID 890858) is 2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid?
The canonical SMILES for 2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid is COc1ccc(CCC(=O)Nc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid?
The InChIKey is YAGIVYNOUNSJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-22-13-9-6-12(7-10-13)8-11-16(19)18-15-5-3-2-4-14(15)17(20)21/h2-7,9-10H,8,11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid?
2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid has a molecular weight of 299.33 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid is sourced from PubChem (CID 890858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).