6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one

C19H16O — CID 58073615

IUPAC6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCc1ccc(C#Cc2ccc3c(c2)CCCC3=O)cc1
InChIInChI=1S/C19H16O/c1-14-5-7-15(8-6-14)9-10-16-11-12-18-17(13-16)3-2-4-19(18)20/h5-8,11-13H,2-4H2,1H3
InChIKeyZTEPZULTPPJJDC-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.91
Rot. Bonds

About 6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one

6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 58073615) has the molecular formula C19H16O and a molecular weight of 260.34 g/mol. Its IUPAC name is 6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID58073615
Molecular FormulaC19H16O
Molecular Weight260.34 g/mol
Exact Mass260.12
IUPAC Name6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCc1ccc(C#Cc2ccc3c(c2)CCCC3=O)cc1
InChIInChI=1S/C19H16O/c1-14-5-7-15(8-6-14)9-10-16-11-12-18-17(13-16)3-2-4-19(18)20/h5-8,11-13H,2-4H2,1H3
InChIKeyZTEPZULTPPJJDC-UHFFFAOYSA-N
XLogP3.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one (CID 58073615) is 6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one is Cc1ccc(C#Cc2ccc3c(c2)CCCC3=O)cc1.
What is the InChIKey of 6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is ZTEPZULTPPJJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O/c1-14-5-7-15(8-6-14)9-10-16-11-12-18-17(13-16)3-2-4-19(18)20/h5-8,11-13H,2-4H2,1H3.
What are the key properties of 6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one?
6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 260.34 g/mol, XLogP of 3.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 58073615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).