1-(5-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one

C17H13BrO3 — CID 67067740

IUPAC1-(5-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one
SMILESCOc1cc(OC)c(C(=O)C#Cc2ccccc2)cc1Br
InChIInChI=1S/C17H13BrO3/c1-20-16-11-17(21-2)14(18)10-13(16)15(19)9-8-12-6-4-3-5-7-12/h3-7,10-11H,1-2H3
InChIKeyWQKSDJUQSHLAOG-UHFFFAOYSA-N
MW345.19 g/mol
LogP3.70
Rot. Bonds3

About 1-(5-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one

1-(5-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one (PubChem CID 67067740) has the molecular formula C17H13BrO3 and a molecular weight of 345.19 g/mol. Its IUPAC name is 1-(5-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name1-(5-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one
PubChem CID67067740
Molecular FormulaC17H13BrO3
Molecular Weight345.19 g/mol
Exact Mass344.00
IUPAC Name1-(5-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one
SMILESCOc1cc(OC)c(C(=O)C#Cc2ccccc2)cc1Br
InChIInChI=1S/C17H13BrO3/c1-20-16-11-17(21-2)14(18)10-13(16)15(19)9-8-12-6-4-3-5-7-12/h3-7,10-11H,1-2H3
InChIKeyWQKSDJUQSHLAOG-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-(5-fluoro-2-methoxyphenyl)-3-phenylprop-2-yn-1-one
CID 11673282
1-(3-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one
CID 67067638
1-(2-hydroxy-3,5-dimethoxyphenyl)-3-phenylprop-2-yn-1-one
CID 135053023
1-(2-bromo-5-fluorophenyl)-3-phenylprop-2-yn-1-one
CID 164665402
5-bromo-2,4-dimethoxybenzoic acid;2,4-dimethoxybenzoic acid
CID 158809754
2-bromo-1-(4-bromo-2,5-dimethoxyphenyl)ethanone
CID 86014406
1-(5-bromo-2,4-dimethoxyphenyl)-3-methoxypropan-1-one
CID 82050580
1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one
CID 175236811
1-(4-bromo-2,5-dimethoxyphenyl)-2-(4-bromophenyl)ethanone
CID 105056472
1-(2,5-dibromo-4-methoxyphenoxy)-3-phenylpropan-2-one
CID 79406329
1-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-yn-1-one
CID 154710582
1-bromo-5-[2-(5-bromo-2,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxybenzene
CID 172870430

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one?
The IUPAC name of 1-(5-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one (CID 67067740) is 1-(5-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one.
What is the SMILES notation for 1-(5-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one?
The canonical SMILES for 1-(5-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one is COc1cc(OC)c(C(=O)C#Cc2ccccc2)cc1Br.
What is the InChIKey of 1-(5-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one?
The InChIKey is WQKSDJUQSHLAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO3/c1-20-16-11-17(21-2)14(18)10-13(16)15(19)9-8-12-6-4-3-5-7-12/h3-7,10-11H,1-2H3.
What are the key properties of 1-(5-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one?
1-(5-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-(5-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one is sourced from PubChem (CID 67067740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).