1-(5-bromo-2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-yn-1-one

C18H14BrClO4 — CID 11246851

IUPAC1-(5-bromo-2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-yn-1-one
SMILESCOc1cc(C#CC(=O)c2cc(Br)ccc2Cl)cc(OC)c1OC
InChIInChI=1S/C18H14BrClO4/c1-22-16-8-11(9-17(23-2)18(16)24-3)4-7-15(21)13-10-12(19)5-6-14(13)20/h5-6,8-10H,1-3H3
InChIKeyVTFSQPQBEBZLDI-UHFFFAOYSA-N
MW409.66 g/mol
LogP4.36
Rot. Bonds4

About 1-(5-bromo-2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-yn-1-one

1-(5-bromo-2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-yn-1-one (PubChem CID 11246851) has the molecular formula C18H14BrClO4 and a molecular weight of 409.66 g/mol. Its IUPAC name is 1-(5-bromo-2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(5-bromo-2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-yn-1-one
PubChem CID11246851
Molecular FormulaC18H14BrClO4
Molecular Weight409.66 g/mol
Exact Mass407.98
IUPAC Name1-(5-bromo-2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-yn-1-one
SMILESCOc1cc(C#CC(=O)c2cc(Br)ccc2Cl)cc(OC)c1OC
InChIInChI=1S/C18H14BrClO4/c1-22-16-8-11(9-17(23-2)18(16)24-3)4-7-15(21)13-10-12(19)5-6-14(13)20/h5-6,8-10H,1-3H3
InChIKeyVTFSQPQBEBZLDI-UHFFFAOYSA-N
XLogP4.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.66
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-bromo-2-chlorophenyl)-(4,5-dimethoxy-2-methylphenyl)methanone
CID 43626582
(5-bromo-2-chlorophenyl)-(2-methoxy-4,6-dimethylphenyl)methanone
CID 106681918
(5-bromo-2-fluorophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 46929742
5-bromo-2-iodo-N-(3,4,5-trimethoxyphenyl)benzamide
CID 34749976
1-(5-bromo-2-chlorophenyl)-2-(2-methoxy-5-methylphenyl)ethanone
CID 114965715
(5-bromo-2-methoxyphenyl)-(2-chlorophenyl)methanone
CID 43339911
1-(5-bromo-2-chlorophenyl)-2-(2-fluoro-3-methoxyphenyl)ethanone
CID 115800078
1-(3-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one
CID 67067638
(4-chloro-3-methoxyphenyl)-(2,4-dibromophenyl)methanone
CID 107944607
(4-bromo-2-chlorophenyl)-(2-bromo-4,5-dimethoxyphenyl)methanone
CID 43805084
(4-bromo-2-methoxyphenyl)-(2,5-dichlorophenyl)methanone
CID 115368770
2,7-bis[2-(3,4,5-trimethoxyphenyl)ethynyl]naphthalene
CID 171920382

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-yn-1-one?
The IUPAC name of 1-(5-bromo-2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-yn-1-one (CID 11246851) is 1-(5-bromo-2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(5-bromo-2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-yn-1-one?
The canonical SMILES for 1-(5-bromo-2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-yn-1-one is COc1cc(C#CC(=O)c2cc(Br)ccc2Cl)cc(OC)c1OC.
What is the InChIKey of 1-(5-bromo-2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-yn-1-one?
The InChIKey is VTFSQPQBEBZLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClO4/c1-22-16-8-11(9-17(23-2)18(16)24-3)4-7-15(21)13-10-12(19)5-6-14(13)20/h5-6,8-10H,1-3H3.
What are the key properties of 1-(5-bromo-2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-yn-1-one?
1-(5-bromo-2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-yn-1-one has a molecular weight of 409.66 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-yn-1-one is sourced from PubChem (CID 11246851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).