2-methyl-7-(2-phenylethynyl)-2,3-dihydroinden-1-one

C18H14O — CID 22172958

IUPAC2-methyl-7-(2-phenylethynyl)-2,3-dihydroinden-1-one
SMILESCC1Cc2cccc(C#Cc3ccccc3)c2C1=O
InChIInChI=1S/C18H14O/c1-13-12-16-9-5-8-15(17(16)18(13)19)11-10-14-6-3-2-4-7-14/h2-9,13H,12H2,1H3
InChIKeyBPEQFZFGBKLLKX-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.46
Rot. Bonds

About 2-methyl-7-(2-phenylethynyl)-2,3-dihydroinden-1-one

2-methyl-7-(2-phenylethynyl)-2,3-dihydroinden-1-one (PubChem CID 22172958) has the molecular formula C18H14O and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-methyl-7-(2-phenylethynyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-methyl-7-(2-phenylethynyl)-2,3-dihydroinden-1-one
PubChem CID22172958
Molecular FormulaC18H14O
Molecular Weight246.31 g/mol
Exact Mass246.10
IUPAC Name2-methyl-7-(2-phenylethynyl)-2,3-dihydroinden-1-one
SMILESCC1Cc2cccc(C#Cc3ccccc3)c2C1=O
InChIInChI=1S/C18H14O/c1-13-12-16-9-5-8-15(17(16)18(13)19)11-10-14-6-3-2-4-7-14/h2-9,13H,12H2,1H3
InChIKeyBPEQFZFGBKLLKX-UHFFFAOYSA-N
XLogP3.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.46
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

2-methyl-7-(4-phenylphenyl)-2,3-dihydroinden-1-one
CID 22173370
(2S)-7-benzyl-2-methyl-2,3-dihydroinden-1-one
CID 102109576
2,6-dimethyl-7-phenyl-2,3-dihydroinden-1-one
CID 22173335
(2S)-2-methyl-2,3-dihydroinden-1-one
CID 6994407
7-isoquinolin-4-yl-2-methyl-2,3-dihydroinden-1-one
CID 22172886
7-diethylphosphanyloxy-2-methyl-2,3-dihydroinden-1-one
CID 57060971
4-(2-phenylethynyl)isoindole-1,3-dione
CID 18322647
2-methyl-7-(3-methylthiophen-2-yl)-2,3-dihydroinden-1-one
CID 150420328
4,9-dimethyl-4,5,9,10-tetrahydropyrene
CID 162152036
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
6,7-dichloro-2-methyl-2,3-dihydroinden-1-one
CID 22173116
2-methyl-7-(1-methyltriazol-4-yl)-2,3-dihydroinden-1-one
CID 22173532

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(2-phenylethynyl)-2,3-dihydroinden-1-one?
The IUPAC name of 2-methyl-7-(2-phenylethynyl)-2,3-dihydroinden-1-one (CID 22172958) is 2-methyl-7-(2-phenylethynyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-methyl-7-(2-phenylethynyl)-2,3-dihydroinden-1-one?
The canonical SMILES for 2-methyl-7-(2-phenylethynyl)-2,3-dihydroinden-1-one is CC1Cc2cccc(C#Cc3ccccc3)c2C1=O.
What is the InChIKey of 2-methyl-7-(2-phenylethynyl)-2,3-dihydroinden-1-one?
The InChIKey is BPEQFZFGBKLLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O/c1-13-12-16-9-5-8-15(17(16)18(13)19)11-10-14-6-3-2-4-7-14/h2-9,13H,12H2,1H3.
What are the key properties of 2-methyl-7-(2-phenylethynyl)-2,3-dihydroinden-1-one?
2-methyl-7-(2-phenylethynyl)-2,3-dihydroinden-1-one has a molecular weight of 246.31 g/mol, XLogP of 3.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(2-phenylethynyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 22172958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).