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

C20H19BrO7 — CID 91973475

IUPAC(E)-1-(2-bromo-4,5-dimethoxyphenyl)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
SMILESCOc1cc(Br)c(C(=O)/C=C/c2cc3c(c(OC)c2OC)OCO3)cc1OC
InChIInChI=1S/C20H19BrO7/c1-23-15-8-12(13(21)9-16(15)24-2)14(22)6-5-11-7-17-19(28-10-27-17)20(26-4)18(11)25-3/h5-9H,10H2,1-4H3/b6-5+
InChIKeyFGSXONGUPRNJCY-AATRIKPKSA-N
MW451.27 g/mol
LogP4.11
Rot. Bonds7

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

(E)-1-(2-bromo-4,5-dimethoxyphenyl)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one (PubChem CID 91973475) has the molecular formula C20H19BrO7 and a molecular weight of 451.27 g/mol. Its IUPAC name is (E)-1-(2-bromo-4,5-dimethoxyphenyl)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-bromo-4,5-dimethoxyphenyl)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
PubChem CID91973475
Molecular FormulaC20H19BrO7
Molecular Weight451.27 g/mol
Exact Mass450.03
IUPAC Name(E)-1-(2-bromo-4,5-dimethoxyphenyl)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
SMILESCOc1cc(Br)c(C(=O)/C=C/c2cc3c(c(OC)c2OC)OCO3)cc1OC
InChIInChI=1S/C20H19BrO7/c1-23-15-8-12(13(21)9-16(15)24-2)14(22)6-5-11-7-17-19(28-10-27-17)20(26-4)18(11)25-3/h5-9H,10H2,1-4H3/b6-5+
InChIKeyFGSXONGUPRNJCY-AATRIKPKSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-bromo-4,5-dimethoxyphenyl)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-bromo-4,5-dimethoxyphenyl)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one (CID 91973475) is (E)-1-(2-bromo-4,5-dimethoxyphenyl)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-bromo-4,5-dimethoxyphenyl)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-bromo-4,5-dimethoxyphenyl)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one is COc1cc(Br)c(C(=O)/C=C/c2cc3c(c(OC)c2OC)OCO3)cc1OC.
What is the InChIKey of (E)-1-(2-bromo-4,5-dimethoxyphenyl)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one?
The InChIKey is FGSXONGUPRNJCY-AATRIKPKSA-N. The full InChI is InChI=1S/C20H19BrO7/c1-23-15-8-12(13(21)9-16(15)24-2)14(22)6-5-11-7-17-19(28-10-27-17)20(26-4)18(11)25-3/h5-9H,10H2,1-4H3/b6-5+.
What are the key properties of (E)-1-(2-bromo-4,5-dimethoxyphenyl)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one?
(E)-1-(2-bromo-4,5-dimethoxyphenyl)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)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 (E)-1-(2-bromo-4,5-dimethoxyphenyl)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 91973475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).