1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one

C17H14O5 — CID 70156537

IUPAC1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(O)c1C=CC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14O5/c1-20-15-4-2-3-14(19)12(15)6-7-13(18)11-5-8-16-17(9-11)22-10-21-16/h2-9,19H,10H2,1H3
InChIKeyYIRJQEXECMJQCQ-UHFFFAOYSA-N
MW298.29 g/mol
LogP3.03
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one

1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one (PubChem CID 70156537) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one
PubChem CID70156537
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(O)c1C=CC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14O5/c1-20-15-4-2-3-14(19)12(15)6-7-13(18)11-5-8-16-17(9-11)22-10-21-16/h2-9,19H,10H2,1H3
InChIKeyYIRJQEXECMJQCQ-UHFFFAOYSA-N
XLogP3.03
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-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

(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-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 4822629
(E)-1-(1,3-benzodioxol-5-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 8858417
1-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyanilino)prop-2-en-1-one
CID 740367
(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 7515461
(E)-1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19568924
(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10291089
(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxy]prop-2-en-1-one
CID 11149313
3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 53403961
(Z)-3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 96869545
1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one
CID 3461109
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 5340533

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one (CID 70156537) is 1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one is COc1cccc(O)c1C=CC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one?
The InChIKey is YIRJQEXECMJQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c1-20-15-4-2-3-14(19)12(15)6-7-13(18)11-5-8-16-17(9-11)22-10-21-16/h2-9,19H,10H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one?
1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one has a molecular weight of 298.29 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 70156537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).