5-[2-(3-ethylphenyl)ethynyl]-4-methyl-2,3-dihydroinden-1-one

C20H18O — CID 174182655

IUPAC5-[2-(3-ethylphenyl)ethynyl]-4-methyl-2,3-dihydroinden-1-one
SMILESCCc1cccc(C#Cc2ccc3c(c2C)CCC3=O)c1
InChIInChI=1S/C20H18O/c1-3-15-5-4-6-16(13-15)7-8-17-9-10-19-18(14(17)2)11-12-20(19)21/h4-6,9-10,13H,3,11-12H2,1-2H3
InChIKeyIWBXQJAQBAIPBT-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.09
Rot. Bonds1

About 5-[2-(3-ethylphenyl)ethynyl]-4-methyl-2,3-dihydroinden-1-one

5-[2-(3-ethylphenyl)ethynyl]-4-methyl-2,3-dihydroinden-1-one (PubChem CID 174182655) has the molecular formula C20H18O and a molecular weight of 274.36 g/mol. Its IUPAC name is 5-[2-(3-ethylphenyl)ethynyl]-4-methyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-[2-(3-ethylphenyl)ethynyl]-4-methyl-2,3-dihydroinden-1-one
PubChem CID174182655
Molecular FormulaC20H18O
Molecular Weight274.36 g/mol
Exact Mass274.14
IUPAC Name5-[2-(3-ethylphenyl)ethynyl]-4-methyl-2,3-dihydroinden-1-one
SMILESCCc1cccc(C#Cc2ccc3c(c2C)CCC3=O)c1
InChIInChI=1S/C20H18O/c1-3-15-5-4-6-16(13-15)7-8-17-9-10-19-18(14(17)2)11-12-20(19)21/h4-6,9-10,13H,3,11-12H2,1-2H3
InChIKeyIWBXQJAQBAIPBT-UHFFFAOYSA-N
XLogP4.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-ethylphenyl)ethynyl]-4-methyl-2,3-dihydroinden-1-one?
The IUPAC name of 5-[2-(3-ethylphenyl)ethynyl]-4-methyl-2,3-dihydroinden-1-one (CID 174182655) is 5-[2-(3-ethylphenyl)ethynyl]-4-methyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-[2-(3-ethylphenyl)ethynyl]-4-methyl-2,3-dihydroinden-1-one?
The canonical SMILES for 5-[2-(3-ethylphenyl)ethynyl]-4-methyl-2,3-dihydroinden-1-one is CCc1cccc(C#Cc2ccc3c(c2C)CCC3=O)c1.
What is the InChIKey of 5-[2-(3-ethylphenyl)ethynyl]-4-methyl-2,3-dihydroinden-1-one?
The InChIKey is IWBXQJAQBAIPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O/c1-3-15-5-4-6-16(13-15)7-8-17-9-10-19-18(14(17)2)11-12-20(19)21/h4-6,9-10,13H,3,11-12H2,1-2H3.
What are the key properties of 5-[2-(3-ethylphenyl)ethynyl]-4-methyl-2,3-dihydroinden-1-one?
5-[2-(3-ethylphenyl)ethynyl]-4-methyl-2,3-dihydroinden-1-one has a molecular weight of 274.36 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-ethylphenyl)ethynyl]-4-methyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 174182655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).