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

C17H15NO5 — CID 89280749

IUPAC5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCc1cc(/C=C/C(=O)Nc2ccc(O)cc2C(=O)O)ccc1O
InChIInChI=1S/C17H15NO5/c1-10-8-11(2-6-15(10)20)3-7-16(21)18-14-5-4-12(19)9-13(14)17(22)23/h2-9,19-20H,1H3,(H,18,21)(H,22,23)/b7-3+
InChIKeyBTPVANIPAHYAFI-XVNBXDOJSA-N
MW313.31 g/mol
LogP2.76
Rot. Bonds4

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

5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 89280749) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID89280749
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCc1cc(/C=C/C(=O)Nc2ccc(O)cc2C(=O)O)ccc1O
InChIInChI=1S/C17H15NO5/c1-10-8-11(2-6-15(10)20)3-7-16(21)18-14-5-4-12(19)9-13(14)17(22)23/h2-9,19-20H,1H3,(H,18,21)(H,22,23)/b7-3+
InChIKeyBTPVANIPAHYAFI-XVNBXDOJSA-N
XLogP2.76
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]-5-hydroxybenzoic acid
CID 4970883
4,5-dihydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 10335837
2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3,5-dihydroxybenzoic acid
CID 10471876
(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enehydrazide
CID 154724082
(E)-3-(4-bromophenyl)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 17341892
5-hydroxy-2-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]benzoic acid
CID 76899890
2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid
CID 54292145
5-methyl-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 43172074
(E)-N-(2-formyl-4-hydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 142900112
2-[[(E)-3-(3-ethoxy-4-methylphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-ethoxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid;methane
CID 159660841
5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid
CID 72738376
5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 23292129

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid (CID 89280749) is 5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid is Cc1cc(/C=C/C(=O)Nc2ccc(O)cc2C(=O)O)ccc1O.
What is the InChIKey of 5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is BTPVANIPAHYAFI-XVNBXDOJSA-N. The full InChI is InChI=1S/C17H15NO5/c1-10-8-11(2-6-15(10)20)3-7-16(21)18-14-5-4-12(19)9-13(14)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-methylphenyl)prop-2-enoyl]amino]benzoic acid?
5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 313.31 g/mol, XLogP of 2.76, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 89280749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).