2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1H-pyrrol-2-yl)ethenyl]benzoic acid

C19H21NO4 — CID 86345146

IUPAC2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1H-pyrrol-2-yl)ethenyl]benzoic acid
SMILESCOc1cc(/C=C/c2ccc[nH]2)c(C(=O)O)c(O)c1CC=C(C)C
InChIInChI=1S/C19H21NO4/c1-12(2)6-9-15-16(24-3)11-13(17(18(15)21)19(22)23)7-8-14-5-4-10-20-14/h4-8,10-11,20-21H,9H2,1-3H3,(H,22,23)/b8-7+
InChIKeyMCDPCRNBOUKIRG-BQYQJAHWSA-N
MW327.38 g/mol
LogP4.11
Rot. Bonds6

About 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1H-pyrrol-2-yl)ethenyl]benzoic acid

2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1H-pyrrol-2-yl)ethenyl]benzoic acid (PubChem CID 86345146) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1H-pyrrol-2-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1H-pyrrol-2-yl)ethenyl]benzoic acid
PubChem CID86345146
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1H-pyrrol-2-yl)ethenyl]benzoic acid
SMILESCOc1cc(/C=C/c2ccc[nH]2)c(C(=O)O)c(O)c1CC=C(C)C
InChIInChI=1S/C19H21NO4/c1-12(2)6-9-15-16(24-3)11-13(17(18(15)21)19(22)23)7-8-14-5-4-10-20-14/h4-8,10-11,20-21H,9H2,1-3H3,(H,22,23)/b8-7+
InChIKeyMCDPCRNBOUKIRG-BQYQJAHWSA-N
XLogP4.11
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1H-pyrrol-2-yl)ethenyl]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-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethoxybenzoate
CID 3656970
(2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 76317234
methyl (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 76320941
methyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 76328163
(2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 76331843
(2Z,5bR)-7-acetyl-5,8-dihydroxy-4,5b-dimethyl-2-(1H-pyrrol-2-ylmethylidene)-[1]benzofuro[4,5-b][1]benzofuran-1,6-dione
CID 145983767
2-Hydroxy-6-methyl-4-[14-(4-methylpyridin-1-ium-1-yl)tetradecoxy]benzoic acid bromide
CID 164608923
(E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 25133923
[7-hydroxy-6-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-4-methyl-1-oxo-3H-2-benzofuran-5-yl] pyridine-4-carboxylate
CID 44433351
(E)-1-[2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)phenyl]-3-(1-methylpyrrol-2-yl)prop-2-en-1-one
CID 137658489
6-Hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-[2-oxo-2-(3-pyridin-3-ylphenyl)ethyl]benzoic acid
CID 171345973
2-Hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[2-oxo-2-(3-pyridin-3-ylphenyl)ethyl]benzoic acid
CID 171349989

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1H-pyrrol-2-yl)ethenyl]benzoic acid?
The IUPAC name of 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1H-pyrrol-2-yl)ethenyl]benzoic acid (CID 86345146) is 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1H-pyrrol-2-yl)ethenyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1H-pyrrol-2-yl)ethenyl]benzoic acid?
The canonical SMILES for 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1H-pyrrol-2-yl)ethenyl]benzoic acid is COc1cc(/C=C/c2ccc[nH]2)c(C(=O)O)c(O)c1CC=C(C)C.
What is the InChIKey of 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1H-pyrrol-2-yl)ethenyl]benzoic acid?
The InChIKey is MCDPCRNBOUKIRG-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H21NO4/c1-12(2)6-9-15-16(24-3)11-13(17(18(15)21)19(22)23)7-8-14-5-4-10-20-14/h4-8,10-11,20-21H,9H2,1-3H3,(H,22,23)/b8-7+.
What are the key properties of 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1H-pyrrol-2-yl)ethenyl]benzoic acid?
2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1H-pyrrol-2-yl)ethenyl]benzoic acid has a molecular weight of 327.38 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1H-pyrrol-2-yl)ethenyl]benzoic acid is sourced from PubChem (CID 86345146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).