(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3-chlorophenyl)prop-2-en-1-one

C18H16BrClO3 — CID 7947430

IUPAC(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3-chlorophenyl)prop-2-en-1-one
SMILESCCOc1c(Br)cc(/C=C/C(=O)c2cccc(Cl)c2)cc1OC
InChIInChI=1S/C18H16BrClO3/c1-3-23-18-15(19)9-12(10-17(18)22-2)7-8-16(21)13-5-4-6-14(20)11-13/h4-11H,3H2,1-2H3/b8-7+
InChIKeyYSLJYPXEIFOYKS-BQYQJAHWSA-N
MW395.68 g/mol
LogP5.41
Rot. Bonds6

About (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3-chlorophenyl)prop-2-en-1-one

(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3-chlorophenyl)prop-2-en-1-one (PubChem CID 7947430) has the molecular formula C18H16BrClO3 and a molecular weight of 395.68 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3-chlorophenyl)prop-2-en-1-one
PubChem CID7947430
Molecular FormulaC18H16BrClO3
Molecular Weight395.68 g/mol
Exact Mass394.00
IUPAC Name(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3-chlorophenyl)prop-2-en-1-one
SMILESCCOc1c(Br)cc(/C=C/C(=O)c2cccc(Cl)c2)cc1OC
InChIInChI=1S/C18H16BrClO3/c1-3-23-18-15(19)9-12(10-17(18)22-2)7-8-16(21)13-5-4-6-14(20)11-13/h4-11H,3H2,1-2H3/b8-7+
InChIKeyYSLJYPXEIFOYKS-BQYQJAHWSA-N
XLogP5.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.68
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3-chlorophenyl)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)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4812882
3-[3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoyl]benzamide
CID 155779685
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 4812869
3-(4-ethoxy-3,5-dimethoxyphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 76879740
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
(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-(4-tert-butylphenyl)prop-2-en-1-one
CID 7967106
(E)-3-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 134612729
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854223
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 7515038
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(3-chlorophenoxy)acetamide
CID 19190528
3-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 155779696

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3-chlorophenyl)prop-2-en-1-one (CID 7947430) is (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3-chlorophenyl)prop-2-en-1-one is CCOc1c(Br)cc(/C=C/C(=O)c2cccc(Cl)c2)cc1OC.
What is the InChIKey of (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3-chlorophenyl)prop-2-en-1-one?
The InChIKey is YSLJYPXEIFOYKS-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H16BrClO3/c1-3-23-18-15(19)9-12(10-17(18)22-2)7-8-16(21)13-5-4-6-14(20)11-13/h4-11H,3H2,1-2H3/b8-7+.
What are the key properties of (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3-chlorophenyl)prop-2-en-1-one?
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3-chlorophenyl)prop-2-en-1-one has a molecular weight of 395.68 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 7947430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).