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

C17H15NO6 — CID 10087955

IUPAC5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(O)cc2C(=O)O)ccc1O
InChIInChI=1S/C17H15NO6/c1-24-15-8-10(2-6-14(15)20)3-7-16(21)18-13-5-4-11(19)9-12(13)17(22)23/h2-9,19-20H,1H3,(H,18,21)(H,22,23)/b7-3+
InChIKeyJXFZHMCSCYADIX-XVNBXDOJSA-N
MW329.31 g/mol
LogP2.46
Rot. Bonds5

About 5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid

5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 10087955) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is 5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID10087955
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(O)cc2C(=O)O)ccc1O
InChIInChI=1S/C17H15NO6/c1-24-15-8-10(2-6-14(15)20)3-7-16(21)18-13-5-4-11(19)9-12(13)17(22)23/h2-9,19-20H,1H3,(H,18,21)(H,22,23)/b7-3+
InChIKeyJXFZHMCSCYADIX-XVNBXDOJSA-N
XLogP2.46
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid (CID 10087955) is 5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid is COc1cc(/C=C/C(=O)Nc2ccc(O)cc2C(=O)O)ccc1O.
What is the InChIKey of 5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is JXFZHMCSCYADIX-XVNBXDOJSA-N. The full InChI is InChI=1S/C17H15NO6/c1-24-15-8-10(2-6-14(15)20)3-7-16(21)18-13-5-4-11(19)9-12(13)17(22)23/h2-9,19-20H,1H3,(H,18,21)(H,22,23)/b7-3+.
What are the key properties of 5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 329.31 g/mol, XLogP of 2.46, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 10087955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).