(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C20H20O6 — CID 5335965

IUPAC(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc(OC)c1OC
InChIInChI=1S/C20H20O6/c1-22-18-10-13(11-19(23-2)20(18)24-3)4-6-15(21)14-5-7-16-17(12-14)26-9-8-25-16/h4-7,10-12H,8-9H2,1-3H3/b6-4+
InChIKeyMELLWLMZFAEGSK-GQCTYLIASA-N
MW356.37 g/mol
LogP3.38
Rot. Bonds6

About (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 5335965) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID5335965
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc(OC)c1OC
InChIInChI=1S/C20H20O6/c1-22-18-10-13(11-19(23-2)20(18)24-3)4-6-15(21)14-5-7-16-17(12-14)26-9-8-25-16/h4-7,10-12H,8-9H2,1-3H3/b6-4+
InChIKeyMELLWLMZFAEGSK-GQCTYLIASA-N
XLogP3.38
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 5335965) is (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc(OC)c1OC.
What is the InChIKey of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is MELLWLMZFAEGSK-GQCTYLIASA-N. The full InChI is InChI=1S/C20H20O6/c1-22-18-10-13(11-19(23-2)20(18)24-3)4-6-15(21)14-5-7-16-17(12-14)26-9-8-25-16/h4-7,10-12H,8-9H2,1-3H3/b6-4+.
What are the key properties of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 356.37 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 5335965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).