(E)-3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C20H22O6 — CID 6214038

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C20H22O6/c1-22-16-9-7-13(10-17(16)23-2)6-8-15(21)14-11-18(24-3)20(26-5)19(12-14)25-4/h6-12H,1-5H3/b8-6+
InChIKeyXCTVYGILKGHJLX-SOFGYWHQSA-N
MW358.39 g/mol
LogP3.63
Rot. Bonds8

About (E)-3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 6214038) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID6214038
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C20H22O6/c1-22-16-9-7-13(10-17(16)23-2)6-8-15(21)14-11-18(24-3)20(26-5)19(12-14)25-4/h6-12H,1-5H3/b8-6+
InChIKeyXCTVYGILKGHJLX-SOFGYWHQSA-N
XLogP3.63
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.63
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)-3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 6214038) is (E)-3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is XCTVYGILKGHJLX-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H22O6/c1-22-16-9-7-13(10-17(16)23-2)6-8-15(21)14-11-18(24-3)20(26-5)19(12-14)25-4/h6-12H,1-5H3/b8-6+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 358.39 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6214038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).