3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(5-chloro-2,4-dimethoxyphenyl)prop-2-en-1-one

C18H16BrClO5 — CID 76871272

IUPAC3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(5-chloro-2,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2cc(Cl)c(OC)cc2OC)c(Br)cc1O
InChIInChI=1S/C18H16BrClO5/c1-23-16-9-17(24-2)13(20)7-11(16)14(21)5-4-10-6-18(25-3)15(22)8-12(10)19/h4-9,22H,1-3H3
InChIKeyZZILROXZPCTKDD-UHFFFAOYSA-N
MW427.68 g/mol
LogP4.73
Rot. Bonds6

About 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(5-chloro-2,4-dimethoxyphenyl)prop-2-en-1-one

3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(5-chloro-2,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 76871272) has the molecular formula C18H16BrClO5 and a molecular weight of 427.68 g/mol. Its IUPAC name is 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(5-chloro-2,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(5-chloro-2,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID76871272
Molecular FormulaC18H16BrClO5
Molecular Weight427.68 g/mol
Exact Mass425.99
IUPAC Name3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(5-chloro-2,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2cc(Cl)c(OC)cc2OC)c(Br)cc1O
InChIInChI=1S/C18H16BrClO5/c1-23-16-9-17(24-2)13(20)7-11(16)14(21)5-4-10-6-18(25-3)15(22)8-12(10)19/h4-9,22H,1-3H3
InChIKeyZZILROXZPCTKDD-UHFFFAOYSA-N
XLogP4.73
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.68
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(5-chloro-2,4-dimethoxyphenyl)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-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 76871381
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 142752529
(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
CID 30884440
(E)-1,3-bis(2-bromo-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 6000582
4-[(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 60593948
3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 169482902
(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 60593840
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 76871231
(Z)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one
CID 98572725
(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 735828
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 8856536
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 78787154

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(5-chloro-2,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(5-chloro-2,4-dimethoxyphenyl)prop-2-en-1-one (CID 76871272) is 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(5-chloro-2,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(5-chloro-2,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(5-chloro-2,4-dimethoxyphenyl)prop-2-en-1-one is COc1cc(C=CC(=O)c2cc(Cl)c(OC)cc2OC)c(Br)cc1O.
What is the InChIKey of 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(5-chloro-2,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is ZZILROXZPCTKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClO5/c1-23-16-9-17(24-2)13(20)7-11(16)14(21)5-4-10-6-18(25-3)15(22)8-12(10)19/h4-9,22H,1-3H3.
What are the key properties of 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(5-chloro-2,4-dimethoxyphenyl)prop-2-en-1-one?
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(5-chloro-2,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 427.68 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(5-chloro-2,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 76871272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).