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

C16H13NO7 — CID 10471876

IUPAC2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3,5-dihydroxybenzoic acid
SMILESO=C(/C=C/c1ccc(O)c(O)c1)Nc1c(O)cc(O)cc1C(=O)O
InChIInChI=1S/C16H13NO7/c18-9-6-10(16(23)24)15(13(21)7-9)17-14(22)4-2-8-1-3-11(19)12(20)5-8/h1-7,18-21H,(H,17,22)(H,23,24)/b4-2+
InChIKeyMCISILZJOPUTBR-DUXPYHPUSA-N
MW331.28 g/mol
LogP1.86
Rot. Bonds4

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

2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3,5-dihydroxybenzoic acid (PubChem CID 10471876) has the molecular formula C16H13NO7 and a molecular weight of 331.28 g/mol. Its IUPAC name is 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3,5-dihydroxybenzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3,5-dihydroxybenzoic acid
PubChem CID10471876
Molecular FormulaC16H13NO7
Molecular Weight331.28 g/mol
Exact Mass331.07
IUPAC Name2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3,5-dihydroxybenzoic acid
SMILESO=C(/C=C/c1ccc(O)c(O)c1)Nc1c(O)cc(O)cc1C(=O)O
InChIInChI=1S/C16H13NO7/c18-9-6-10(16(23)24)15(13(21)7-9)17-14(22)4-2-8-1-3-11(19)12(20)5-8/h1-7,18-21H,(H,17,22)(H,23,24)/b4-2+
InChIKeyMCISILZJOPUTBR-DUXPYHPUSA-N
XLogP1.86
TPSA147.32 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.28
LogP ≤ 51.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3,5-dihydroxybenzoic 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

5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 89280749
4,5-dihydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 10335837
1-(2,5-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 69261993
(E)-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 14989749
(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 5281222
4,5-dihydroxy-2-[[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 10247081
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]-5-hydroxybenzoic acid
CID 4970883
(E)-3-(3,4-dihydroxyphenyl)-N-(3-fluorophenyl)prop-2-enamide
CID 46907512
(Z)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 23275357
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
CID 175480823

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3,5-dihydroxybenzoic acid?
The IUPAC name of 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3,5-dihydroxybenzoic acid (CID 10471876) is 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3,5-dihydroxybenzoic acid.
What is the SMILES notation for 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3,5-dihydroxybenzoic acid?
The canonical SMILES for 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3,5-dihydroxybenzoic acid is O=C(/C=C/c1ccc(O)c(O)c1)Nc1c(O)cc(O)cc1C(=O)O.
What is the InChIKey of 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3,5-dihydroxybenzoic acid?
The InChIKey is MCISILZJOPUTBR-DUXPYHPUSA-N. The full InChI is InChI=1S/C16H13NO7/c18-9-6-10(16(23)24)15(13(21)7-9)17-14(22)4-2-8-1-3-11(19)12(20)5-8/h1-7,18-21H,(H,17,22)(H,23,24)/b4-2+.
What are the key properties of 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3,5-dihydroxybenzoic acid?
2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3,5-dihydroxybenzoic acid has a molecular weight of 331.28 g/mol, XLogP of 1.86, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3,5-dihydroxybenzoic acid is sourced from PubChem (CID 10471876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).