2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-hydroxybenzoic acid

C16H13NO6 — CID 11723200

IUPAC2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-hydroxybenzoic acid
SMILESO=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C16H13NO6/c18-10-3-4-12(11(8-10)16(22)23)17-15(21)6-2-9-1-5-13(19)14(20)7-9/h1-8,18-20H,(H,17,21)(H,22,23)/b6-2+
InChIKeyIDUUXROOZBOOPH-QHHAFSJGSA-N
MW315.28 g/mol
LogP2.15
Rot. Bonds4

About 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-hydroxybenzoic acid

2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-hydroxybenzoic acid (PubChem CID 11723200) has the molecular formula C16H13NO6 and a molecular weight of 315.28 g/mol. Its IUPAC name is 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-hydroxybenzoic acid
PubChem CID11723200
Molecular FormulaC16H13NO6
Molecular Weight315.28 g/mol
Exact Mass315.07
IUPAC Name2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-hydroxybenzoic acid
SMILESO=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C16H13NO6/c18-10-3-4-12(11(8-10)16(22)23)17-15(21)6-2-9-1-5-13(19)14(20)7-9/h1-8,18-20H,(H,17,21)(H,22,23)/b6-2+
InChIKeyIDUUXROOZBOOPH-QHHAFSJGSA-N
XLogP2.15
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 52.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Tranilast
CID 5282230
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
5-Hydroxy-2-(((2E,4E)-5-(4-hydroxyphenyl)-1-oxo-2,4-pentadien-1-yl)amino)benzoic acid
CID 101688490
Avenanthramide E
CID 10245047
Avenanthramide G
CID 12003326
4,6-Dihydroxy-2-quinolinecarboxylic acid
CID 440752
Avenanthramide 2
CID 101228785
5-Hydroxy-2-[(3-methylbenzoyl)amino]benzoic acid
CID 756067
5-(Acetyloxy)-2-{[(4-methoxyphenyl)acetyl]amino}benzoic acid
CID 889613

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-hydroxybenzoic acid?
The IUPAC name of 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-hydroxybenzoic acid (CID 11723200) is 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-hydroxybenzoic acid.
What is the SMILES notation for 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-hydroxybenzoic acid?
The canonical SMILES for 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-hydroxybenzoic acid is O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(O)cc1C(=O)O.
What is the InChIKey of 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-hydroxybenzoic acid?
The InChIKey is IDUUXROOZBOOPH-QHHAFSJGSA-N. The full InChI is InChI=1S/C16H13NO6/c18-10-3-4-12(11(8-10)16(22)23)17-15(21)6-2-9-1-5-13(19)14(20)7-9/h1-8,18-20H,(H,17,21)(H,22,23)/b6-2+.
What are the key properties of 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-hydroxybenzoic acid?
2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-hydroxybenzoic acid has a molecular weight of 315.28 g/mol, XLogP of 2.15, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-hydroxybenzoic acid is sourced from PubChem (CID 11723200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).