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

C20H21BrO6 — CID 22025572

IUPAC(E)-3-(3-bromo-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc(Br)c1OC
InChIInChI=1S/C20H21BrO6/c1-23-16-9-12(8-14(21)19(16)26-4)6-7-15(22)13-10-17(24-2)20(27-5)18(11-13)25-3/h6-11H,1-5H3/b7-6+
InChIKeyWAUWIDFGIIVPBL-VOTSOKGWSA-N
MW437.29 g/mol
LogP4.39
Rot. Bonds8

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

(E)-3-(3-bromo-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 22025572) has the molecular formula C20H21BrO6 and a molecular weight of 437.29 g/mol. Its IUPAC name is (E)-3-(3-bromo-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-bromo-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID22025572
Molecular FormulaC20H21BrO6
Molecular Weight437.29 g/mol
Exact Mass436.05
IUPAC Name(E)-3-(3-bromo-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc(Br)c1OC
InChIInChI=1S/C20H21BrO6/c1-23-16-9-12(8-14(21)19(16)26-4)6-7-15(22)13-10-17(24-2)20(27-5)18(11-13)25-3/h6-11H,1-5H3/b7-6+
InChIKeyWAUWIDFGIIVPBL-VOTSOKGWSA-N
XLogP4.39
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 54.39
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-bromo-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 22025572) is (E)-3-(3-bromo-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-bromo-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-bromo-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc(Br)c1OC.
What is the InChIKey of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is WAUWIDFGIIVPBL-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H21BrO6/c1-23-16-9-12(8-14(21)19(16)26-4)6-7-15(22)13-10-17(24-2)20(27-5)18(11-13)25-3/h6-11H,1-5H3/b7-6+.
What are the key properties of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 437.29 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 22025572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).