1-(4-bromo-6,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

C20H19BrO7 — CID 171132036

IUPAC1-(4-bromo-6,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2c(Br)c3c(c(OC)c2OC)OCO3)cc1OC
InChIInChI=1S/C20H19BrO7/c1-23-13-8-6-11(9-14(13)24-2)5-7-12(22)15-16(21)18-20(28-10-27-18)19(26-4)17(15)25-3/h5-9H,10H2,1-4H3
InChIKeyYEZVWVCZABOWAV-UHFFFAOYSA-N
MW451.27 g/mol
LogP4.11
Rot. Bonds7

About 1-(4-bromo-6,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

1-(4-bromo-6,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 171132036) has the molecular formula C20H19BrO7 and a molecular weight of 451.27 g/mol. Its IUPAC name is 1-(4-bromo-6,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromo-6,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID171132036
Molecular FormulaC20H19BrO7
Molecular Weight451.27 g/mol
Exact Mass450.03
IUPAC Name1-(4-bromo-6,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2c(Br)c3c(c(OC)c2OC)OCO3)cc1OC
InChIInChI=1S/C20H19BrO7/c1-23-13-8-6-11(9-14(13)24-2)5-7-12(22)15-16(21)18-20(28-10-27-18)19(26-4)17(15)25-3/h5-9H,10H2,1-4H3
InChIKeyYEZVWVCZABOWAV-UHFFFAOYSA-N
XLogP4.11
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.27
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxy-4-methoxyphenyl)-1-(6-hydroxy-2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 76512273
(E)-1-(2,6-dimethoxy-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 89381683
3-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135405991
(E)-3-(3,4-dimethoxyphenyl)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one
CID 5348764
1-(2,4-dimethoxy-6-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 71963848
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10291089
(E)-1-(3-bromo-6-hydroxy-2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 11111982
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
3-(3,4-dimethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 4866840
(E)-1-[2,4-dimethoxy-3,6-bis(phenylmethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 10816288
tert-butyl-[5-[(Z)-2-(4,7-dimethoxy-1,3-benzodioxol-5-yl)ethenyl]-2-methoxyphenoxy]-dimethylsilane
CID 50900668

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-6,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-bromo-6,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 171132036) is 1-(4-bromo-6,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-bromo-6,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-bromo-6,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(C=CC(=O)c2c(Br)c3c(c(OC)c2OC)OCO3)cc1OC.
What is the InChIKey of 1-(4-bromo-6,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is YEZVWVCZABOWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrO7/c1-23-13-8-6-11(9-14(13)24-2)5-7-12(22)15-16(21)18-20(28-10-27-18)19(26-4)17(15)25-3/h5-9H,10H2,1-4H3.
What are the key properties of 1-(4-bromo-6,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
1-(4-bromo-6,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 451.27 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-6,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 171132036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).