1-(3-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one

C17H13BrO3 — CID 67067638

IUPAC1-(3-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one
SMILESCOc1ccc(C(=O)C#Cc2ccccc2)c(OC)c1Br
InChIInChI=1S/C17H13BrO3/c1-20-15-11-9-13(17(21-2)16(15)18)14(19)10-8-12-6-4-3-5-7-12/h3-7,9,11H,1-2H3
InChIKeyWVWSUHCYOKCVHA-UHFFFAOYSA-N
MW345.19 g/mol
LogP3.70
Rot. Bonds3

About 1-(3-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one

1-(3-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one (PubChem CID 67067638) has the molecular formula C17H13BrO3 and a molecular weight of 345.19 g/mol. Its IUPAC name is 1-(3-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name1-(3-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one
PubChem CID67067638
Molecular FormulaC17H13BrO3
Molecular Weight345.19 g/mol
Exact Mass344.00
IUPAC Name1-(3-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one
SMILESCOc1ccc(C(=O)C#Cc2ccccc2)c(OC)c1Br
InChIInChI=1S/C17H13BrO3/c1-20-15-11-9-13(17(21-2)16(15)18)14(19)10-8-12-6-4-3-5-7-12/h3-7,9,11H,1-2H3
InChIKeyWVWSUHCYOKCVHA-UHFFFAOYSA-N
XLogP3.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-2,4-dimethoxyphenyl)-2-phenoxyethanone
CID 103523048
1-(5-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one
CID 67067740
1-(5-fluoro-2-methoxyphenyl)-3-phenylprop-2-yn-1-one
CID 11673282
1-(2,3-dimethoxy-4-pyridinyl)-3-phenylprop-2-yn-1-one
CID 67067766
1-(4-methoxynaphthalen-1-yl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one
CID 11523431
1-(2-hydroxy-3,5-dimethoxyphenyl)-3-phenylprop-2-yn-1-one
CID 135053023
2-amino-1-(3-bromo-2,4-dimethoxyphenyl)propan-1-one
CID 84814233
1-(3-bromo-2,4-dimethoxyphenyl)-2-propan-2-yloxyethanone
CID 103524366
7-methoxy-6-(3-phenylprop-2-ynoyl)indazole-1-sulfonic acid
CID 67067779
(3-bromo-2,4-dimethoxyphenyl)-(3,5-dibromophenyl)methanone
CID 107977574
1-(3-bromo-2,4-dimethoxyphenyl)-3-(diethylamino)propan-1-one
CID 103523080
1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxy-3-methylbutan-1-one
CID 103524399

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one?
The IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one (CID 67067638) is 1-(3-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one.
What is the SMILES notation for 1-(3-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one?
The canonical SMILES for 1-(3-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one is COc1ccc(C(=O)C#Cc2ccccc2)c(OC)c1Br.
What is the InChIKey of 1-(3-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one?
The InChIKey is WVWSUHCYOKCVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO3/c1-20-15-11-9-13(17(21-2)16(15)18)14(19)10-8-12-6-4-3-5-7-12/h3-7,9,11H,1-2H3.
What are the key properties of 1-(3-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one?
1-(3-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one has a molecular weight of 345.19 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one is sourced from PubChem (CID 67067638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).