3-(4-methoxy-2-methylphenyl)-1-phenylprop-2-yn-1-one

C17H14O2 — CID 102133146

IUPAC3-(4-methoxy-2-methylphenyl)-1-phenylprop-2-yn-1-one
SMILESCOc1ccc(C#CC(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C17H14O2/c1-13-12-16(19-2)10-8-14(13)9-11-17(18)15-6-4-3-5-7-15/h3-8,10,12H,1-2H3
InChIKeyJEBHPSOWNCDZTR-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.24
Rot. Bonds2

About 3-(4-methoxy-2-methylphenyl)-1-phenylprop-2-yn-1-one

3-(4-methoxy-2-methylphenyl)-1-phenylprop-2-yn-1-one (PubChem CID 102133146) has the molecular formula C17H14O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-(4-methoxy-2-methylphenyl)-1-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name3-(4-methoxy-2-methylphenyl)-1-phenylprop-2-yn-1-one
PubChem CID102133146
Molecular FormulaC17H14O2
Molecular Weight250.30 g/mol
Exact Mass250.10
IUPAC Name3-(4-methoxy-2-methylphenyl)-1-phenylprop-2-yn-1-one
SMILESCOc1ccc(C#CC(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C17H14O2/c1-13-12-16(19-2)10-8-14(13)9-11-17(18)15-6-4-3-5-7-15/h3-8,10,12H,1-2H3
InChIKeyJEBHPSOWNCDZTR-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
CID 101128988
3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methoxyphenyl)prop-2-yn-1-one
CID 11334618
4-methoxy-2-methyl-1-[2-(4-methylphenyl)ethynyl]benzene
CID 142297569
1-(4-methoxy-2-methylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one
CID 18182744
3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-yn-1-one
CID 10448798
3-methoxy-1-phenylprop-2-yn-1-one
CID 154279908
1-(3,5-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one
CID 167435432
(E)-1-(4-methoxyphenyl)-5-phenylpent-4-en-2-yn-1-one
CID 102363775
4-[2-[2-(4-methoxy-2-methylphenyl)sulfonylphenyl]ethynyl]benzoic acid
CID 167349931
1-(3,5-dimethoxyphenyl)-3-phenylpropane-1,3-dione
CID 91159329
methyl 3-methyl-4-(2-phenylethynyl)benzoate
CID 122226326
sodium;(3-methoxyphenyl)-phenylmethanone;hydroxide
CID 18779399

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2-methylphenyl)-1-phenylprop-2-yn-1-one?
The IUPAC name of 3-(4-methoxy-2-methylphenyl)-1-phenylprop-2-yn-1-one (CID 102133146) is 3-(4-methoxy-2-methylphenyl)-1-phenylprop-2-yn-1-one.
What is the SMILES notation for 3-(4-methoxy-2-methylphenyl)-1-phenylprop-2-yn-1-one?
The canonical SMILES for 3-(4-methoxy-2-methylphenyl)-1-phenylprop-2-yn-1-one is COc1ccc(C#CC(=O)c2ccccc2)c(C)c1.
What is the InChIKey of 3-(4-methoxy-2-methylphenyl)-1-phenylprop-2-yn-1-one?
The InChIKey is JEBHPSOWNCDZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O2/c1-13-12-16(19-2)10-8-14(13)9-11-17(18)15-6-4-3-5-7-15/h3-8,10,12H,1-2H3.
What are the key properties of 3-(4-methoxy-2-methylphenyl)-1-phenylprop-2-yn-1-one?
3-(4-methoxy-2-methylphenyl)-1-phenylprop-2-yn-1-one has a molecular weight of 250.30 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2-methylphenyl)-1-phenylprop-2-yn-1-one is sourced from PubChem (CID 102133146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).