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

C20H20O7 — CID 42647939

IUPAC(E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(C(=O)/C=C/c2cc3c(c(OC)c2OC)OCO3)c1
InChIInChI=1S/C20H20O7/c1-22-13-6-8-16(23-2)14(10-13)15(21)7-5-12-9-17-19(27-11-26-17)20(25-4)18(12)24-3/h5-10H,11H2,1-4H3/b7-5+
InChIKeyNZDAFDYQKAGGAQ-FNORWQNLSA-N
MW372.37 g/mol
LogP3.35
Rot. Bonds7

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

(E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 42647939) has the molecular formula C20H20O7 and a molecular weight of 372.37 g/mol. Its IUPAC name is (E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
PubChem CID42647939
Molecular FormulaC20H20O7
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Name(E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(C(=O)/C=C/c2cc3c(c(OC)c2OC)OCO3)c1
InChIInChI=1S/C20H20O7/c1-22-13-6-8-16(23-2)14(10-13)15(21)7-5-12-9-17-19(27-11-26-17)20(25-4)18(12)24-3/h5-10H,11H2,1-4H3/b7-5+
InChIKeyNZDAFDYQKAGGAQ-FNORWQNLSA-N
XLogP3.35
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 53.35
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

(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515331
(E)-1-(6-hydroxy-4-methoxy-1,3-benzodioxol-5-yl)-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 14332442
(E)-1-(2,4-dimethoxyphenyl)-3-(7-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-one;(E)-1-(2,5-dimethoxyphenyl)-3-(7-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-one;(E)-1-(3,5-dimethoxyphenyl)-3-(7-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-one;(E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(7-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-one;(E)-1-(3-methoxyphenyl)-3-(7-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-one;(E)-3-(7-methyl-1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 159298684
(E)-1-(2,5-dimethoxyphenyl)-3-(2,5-dimethylphenyl)prop-2-en-1-one
CID 7947875
4,5-dimethoxy-6-prop-1-enyl-1,3-benzodioxole
CID 53397162
1-(2,5-dimethoxyphenyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 4822632
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 11046554
(E)-1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4,5-dihydroxyphenyl)prop-2-en-1-one
CID 5471282
(E)-1-(1,3-benzodioxol-5-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 8858417
(E)-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 166436406
(E)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]-3-[6-(methoxymethoxy)-1,3-benzodioxol-5-yl]prop-2-en-1-one
CID 10905855
(E)-1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 5332328

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one (CID 42647939) is (E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(OC)c(C(=O)/C=C/c2cc3c(c(OC)c2OC)OCO3)c1.
What is the InChIKey of (E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is NZDAFDYQKAGGAQ-FNORWQNLSA-N. The full InChI is InChI=1S/C20H20O7/c1-22-13-6-8-16(23-2)14(10-13)15(21)7-5-12-9-17-19(27-11-26-17)20(25-4)18(12)24-3/h5-10H,11H2,1-4H3/b7-5+.
What are the key properties of (E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one?
(E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 372.37 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 42647939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).