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

C16H12O — CID 12660273

IUPAC1-(3-methylphenyl)-3-phenylprop-2-yn-1-one
SMILESCc1cccc(C(=O)C#Cc2ccccc2)c1
InChIInChI=1S/C16H12O/c1-13-6-5-9-15(12-13)16(17)11-10-14-7-3-2-4-8-14/h2-9,12H,1H3
InChIKeyUIRBYIHSKCOUIQ-UHFFFAOYSA-N
MW220.27 g/mol
LogP3.23
Rot. Bonds1

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

1-(3-methylphenyl)-3-phenylprop-2-yn-1-one (PubChem CID 12660273) has the molecular formula C16H12O and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-phenylprop-2-yn-1-one
PubChem CID12660273
Molecular FormulaC16H12O
Molecular Weight220.27 g/mol
Exact Mass220.09
IUPAC Name1-(3-methylphenyl)-3-phenylprop-2-yn-1-one
SMILESCc1cccc(C(=O)C#Cc2ccccc2)c1
InChIInChI=1S/C16H12O/c1-13-6-5-9-15(12-13)16(17)11-10-14-7-3-2-4-8-14/h2-9,12H,1H3
InChIKeyUIRBYIHSKCOUIQ-UHFFFAOYSA-N
XLogP3.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methylbenzoic acid
CID 7418
3-(3-bromophenyl)-1-phenylprop-2-yn-1-one
CID 13072742
bis(3-methylphenyl)methanone
CID 17848
3-(4-hydroxyphenyl)-1-phenylprop-2-yn-1-one
CID 11481454
1-[3-(2-aminoethoxy)phenyl]-3-phenylprop-2-yn-1-one
CID 25164363
3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
CID 101128988
(3-methylbenzoyl)azanium
CID 153183849
4-(3-methylphenyl)-4-oxobutanoic acid
CID 2760002
1-(3-methylphenyl)-3-phenoxypropan-1-one
CID 60798241
3-methylbenzenecarboselenoic Se-acid
CID 166513879
3-methylbenzoic acid;nitrous acid
CID 175097452
4,4-difluoro-3-(3-methylphenyl)-1-phenylbut-3-en-1-one
CID 132577797

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-phenylprop-2-yn-1-one?
The IUPAC name of 1-(3-methylphenyl)-3-phenylprop-2-yn-1-one (CID 12660273) is 1-(3-methylphenyl)-3-phenylprop-2-yn-1-one.
What is the SMILES notation for 1-(3-methylphenyl)-3-phenylprop-2-yn-1-one?
The canonical SMILES for 1-(3-methylphenyl)-3-phenylprop-2-yn-1-one is Cc1cccc(C(=O)C#Cc2ccccc2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-phenylprop-2-yn-1-one?
The InChIKey is UIRBYIHSKCOUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O/c1-13-6-5-9-15(12-13)16(17)11-10-14-7-3-2-4-8-14/h2-9,12H,1H3.
What are the key properties of 1-(3-methylphenyl)-3-phenylprop-2-yn-1-one?
1-(3-methylphenyl)-3-phenylprop-2-yn-1-one has a molecular weight of 220.27 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-phenylprop-2-yn-1-one is sourced from PubChem (CID 12660273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).