4-[2-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-5-methoxyphenyl]-3-methylbutan-2-one

C20H20O6 — CID 102066419

IUPAC4-[2-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-5-methoxyphenyl]-3-methylbutan-2-one
SMILESCOc1cc(CC(C)C(C)=O)c(C(=O)c2ccc3c(c2)OCO3)cc1O
InChIInChI=1S/C20H20O6/c1-11(12(2)21)6-14-8-18(24-3)16(22)9-15(14)20(23)13-4-5-17-19(7-13)26-10-25-17/h4-5,7-9,11,22H,6,10H2,1-3H3
InChIKeyNZRFQWIILQPRRA-UHFFFAOYSA-N
MW356.37 g/mol
LogP3.13
Rot. Bonds6

About 4-[2-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-5-methoxyphenyl]-3-methylbutan-2-one

4-[2-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-5-methoxyphenyl]-3-methylbutan-2-one (PubChem CID 102066419) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-5-methoxyphenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name4-[2-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-5-methoxyphenyl]-3-methylbutan-2-one
PubChem CID102066419
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name4-[2-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-5-methoxyphenyl]-3-methylbutan-2-one
SMILESCOc1cc(CC(C)C(C)=O)c(C(=O)c2ccc3c(c2)OCO3)cc1O
InChIInChI=1S/C20H20O6/c1-11(12(2)21)6-14-8-18(24-3)16(22)9-15(14)20(23)13-4-5-17-19(7-13)26-10-25-17/h4-5,7-9,11,22H,6,10H2,1-3H3
InChIKeyNZRFQWIILQPRRA-UHFFFAOYSA-N
XLogP3.13
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-5-methoxyphenyl]-3-methylbutan-2-one 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

propan-2-yl 2-(1,3-benzodioxole-5-carbonyl)benzoate
CID 132515396
1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione
CID 90354573
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8858391
1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethoxyphenyl)-2-methylpropane-1,3-dione
CID 42607646
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 102322865
[1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 1,3-benzodioxole-5-carboxylate
CID 75311195
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
CID 132529759
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 17425090
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110793620
N-[(2,5-dimethoxy-4-methylphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110794272
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-5-methoxyphenyl]-3-methylbutan-2-one?
The IUPAC name of 4-[2-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-5-methoxyphenyl]-3-methylbutan-2-one (CID 102066419) is 4-[2-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-5-methoxyphenyl]-3-methylbutan-2-one.
What is the SMILES notation for 4-[2-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-5-methoxyphenyl]-3-methylbutan-2-one?
The canonical SMILES for 4-[2-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-5-methoxyphenyl]-3-methylbutan-2-one is COc1cc(CC(C)C(C)=O)c(C(=O)c2ccc3c(c2)OCO3)cc1O.
What is the InChIKey of 4-[2-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-5-methoxyphenyl]-3-methylbutan-2-one?
The InChIKey is NZRFQWIILQPRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O6/c1-11(12(2)21)6-14-8-18(24-3)16(22)9-15(14)20(23)13-4-5-17-19(7-13)26-10-25-17/h4-5,7-9,11,22H,6,10H2,1-3H3.
What are the key properties of 4-[2-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-5-methoxyphenyl]-3-methylbutan-2-one?
4-[2-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-5-methoxyphenyl]-3-methylbutan-2-one has a molecular weight of 356.37 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-5-methoxyphenyl]-3-methylbutan-2-one is sourced from PubChem (CID 102066419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).