3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C21H23BrO6 — CID 4812882

IUPAC3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCCOc1c(Br)cc(C=CC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C21H23BrO6/c1-6-28-20-15(22)9-13(10-17(20)24-2)7-8-16(23)14-11-18(25-3)21(27-5)19(12-14)26-4/h7-12H,6H2,1-5H3
InChIKeyBROLDYBDDIYHTQ-UHFFFAOYSA-N
MW451.31 g/mol
LogP4.78
Rot. Bonds9

About 3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 4812882) has the molecular formula C21H23BrO6 and a molecular weight of 451.31 g/mol. Its IUPAC name is 3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID4812882
Molecular FormulaC21H23BrO6
Molecular Weight451.31 g/mol
Exact Mass450.07
IUPAC Name3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCCOc1c(Br)cc(C=CC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C21H23BrO6/c1-6-28-20-15(22)9-13(10-17(20)24-2)7-8-16(23)14-11-18(25-3)21(27-5)19(12-14)26-4/h7-12H,6H2,1-5H3
InChIKeyBROLDYBDDIYHTQ-UHFFFAOYSA-N
XLogP4.78
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3-chlorophenyl)prop-2-en-1-one
CID 7947430
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 4812869
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 7967106
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 7515038
(E)-3-(4-ethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5379234
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3980689
3-(4-bromophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4811089
(E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 24652421
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854223
4-[3-(3-bromo-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 4813599

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 4812882) is 3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is CCOc1c(Br)cc(C=CC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC.
What is the InChIKey of 3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is BROLDYBDDIYHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrO6/c1-6-28-20-15(22)9-13(10-17(20)24-2)7-8-16(23)14-11-18(25-3)21(27-5)19(12-14)26-4/h7-12H,6H2,1-5H3.
What are the key properties of 3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 451.31 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 4812882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).