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

C17H15NO5 — CID 108766502

IUPAC3-hydroxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(C(=O)O)cc2O)cc1
InChIInChI=1S/C17H15NO5/c1-23-13-6-2-11(3-7-13)4-9-16(20)18-14-8-5-12(17(21)22)10-15(14)19/h2-10,19H,1H3,(H,18,20)(H,21,22)/b9-4+
InChIKeyAKNGVZRLZOPXKC-RUDMXATFSA-N
MW313.31 g/mol
LogP2.75
Rot. Bonds5

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

3-hydroxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 108766502) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 3-hydroxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID108766502
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name3-hydroxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(C(=O)O)cc2O)cc1
InChIInChI=1S/C17H15NO5/c1-23-13-6-2-11(3-7-13)4-9-16(20)18-14-8-5-12(17(21)22)10-15(14)19/h2-10,19H,1H3,(H,18,20)(H,21,22)/b9-4+
InChIKeyAKNGVZRLZOPXKC-RUDMXATFSA-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': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-aminophenyl)-N-(2-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 102695194
4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-hydroxybenzoic acid
CID 108766495
(E)-N-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 875420
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 960081
3-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-hydroxybenzoic acid
CID 108753993
(E)-N-(2-fluoro-4-methylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 26522932
(E)-N-(2-bromo-4-tert-butylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 53268497
(E)-N-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 773591
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3744074
(E)-3-(4-methoxyphenyl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 7769944
3,4-bis[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 35209489
N-(2-chloro-4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 1371343

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-hydroxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid (CID 108766502) is 3-hydroxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-hydroxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-hydroxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid is COc1ccc(/C=C/C(=O)Nc2ccc(C(=O)O)cc2O)cc1.
What is the InChIKey of 3-hydroxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is AKNGVZRLZOPXKC-RUDMXATFSA-N. The full InChI is InChI=1S/C17H15NO5/c1-23-13-6-2-11(3-7-13)4-9-16(20)18-14-8-5-12(17(21)22)10-15(14)19/h2-10,19H,1H3,(H,18,20)(H,21,22)/b9-4+.
What are the key properties of 3-hydroxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
3-hydroxy-4-[[(E)-3-(4-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 3-hydroxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108766502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).