(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylphenyl)prop-2-en-1-one

C18H16O4 — CID 9448365

IUPAC(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccccc2C)cc2c1OCO2
InChIInChI=1S/C18H16O4/c1-12-5-3-4-6-14(12)15(19)8-7-13-9-16(20-2)18-17(10-13)21-11-22-18/h3-10H,11H2,1-2H3/b8-7+
InChIKeyVVKASMCHSNSLSL-BQYQJAHWSA-N
MW296.32 g/mol
LogP3.63
Rot. Bonds4

About (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylphenyl)prop-2-en-1-one

(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylphenyl)prop-2-en-1-one (PubChem CID 9448365) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylphenyl)prop-2-en-1-one
PubChem CID9448365
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccccc2C)cc2c1OCO2
InChIInChI=1S/C18H16O4/c1-12-5-3-4-6-14(12)15(19)8-7-13-9-16(20-2)18-17(10-13)21-11-22-18/h3-10H,11H2,1-2H3/b8-7+
InChIKeyVVKASMCHSNSLSL-BQYQJAHWSA-N
XLogP3.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3,4-dimethylphenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8858255
1-(4-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 71835331
(E)-1-(4-iodophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9448452
(E)-1-[4-(dimethylamino)phenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8685229
(E)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-oxobut-3-enoic acid
CID 103200055
(E)-3-(4-hydroxy-3-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9448318
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid;pyrrolidine
CID 155093301
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 10880337
(E)-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 166436406
(E)-3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9033187
(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 31473134
2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]benzene-1,3-diol
CID 71459992

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylphenyl)prop-2-en-1-one (CID 9448365) is (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccccc2C)cc2c1OCO2.
What is the InChIKey of (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylphenyl)prop-2-en-1-one?
The InChIKey is VVKASMCHSNSLSL-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H16O4/c1-12-5-3-4-6-14(12)15(19)8-7-13-9-16(20-2)18-17(10-13)21-11-22-18/h3-10H,11H2,1-2H3/b8-7+.
What are the key properties of (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylphenyl)prop-2-en-1-one?
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylphenyl)prop-2-en-1-one has a molecular weight of 296.32 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 9448365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).