2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid

C17H15NO5 — CID 10245047

IUPAC2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCOc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1O
InChIInChI=1S/C17H15NO5/c1-23-15-10-11(6-8-14(15)19)7-9-16(20)18-13-5-3-2-4-12(13)17(21)22/h2-10,19H,1H3,(H,18,20)(H,21,22)/b9-7+
InChIKeyFSKJPXSYWQUVGO-VQHVLOKHSA-N
MW313.31 g/mol
LogP2.75
Rot. Bonds5

About 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid

2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 10245047) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID10245047
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCOc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1O
InChIInChI=1S/C17H15NO5/c1-23-15-10-11(6-8-14(15)19)7-9-16(20)18-13-5-3-2-4-12(13)17(21)22/h2-10,19H,1H3,(H,18,20)(H,21,22)/b9-7+
InChIKeyFSKJPXSYWQUVGO-VQHVLOKHSA-N
XLogP2.75
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Tranilast
CID 5282230
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
3-Methoxy-O-demethylencainide
CID 54737
N-(4-methoxyphenyl) caffeamide
CID 46861776
Avenanthramide C
CID 11723200
5-Hydroxy-2-(((2E,4E)-5-(4-hydroxyphenyl)-1-oxo-2,4-pentadien-1-yl)amino)benzoic acid
CID 101688490
Asengeprast
CID 23648966
2-(4-Methoxybenzamido)benzoic acid
CID 721421

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid (CID 10245047) is 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid is COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1O.
What is the InChIKey of 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is FSKJPXSYWQUVGO-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H15NO5/c1-23-15-10-11(6-8-14(15)19)7-9-16(20)18-13-5-3-2-4-12(13)17(21)22/h2-10,19H,1H3,(H,18,20)(H,21,22)/b9-7+.
What are the key properties of 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 313.31 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 10245047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).