3-[2-(4-methylphenyl)ethynyl]-2-phenylcyclobut-2-en-1-one

C19H14O — CID 132546207

IUPAC3-[2-(4-methylphenyl)ethynyl]-2-phenylcyclobut-2-en-1-one
SMILESCc1ccc(C#CC2=C(c3ccccc3)C(=O)C2)cc1
InChIInChI=1S/C19H14O/c1-14-7-9-15(10-8-14)11-12-17-13-18(20)19(17)16-5-3-2-4-6-16/h2-10H,13H2,1H3
InChIKeyRGOYXZYETPESBO-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.77
Rot. Bonds1

About 3-[2-(4-methylphenyl)ethynyl]-2-phenylcyclobut-2-en-1-one

3-[2-(4-methylphenyl)ethynyl]-2-phenylcyclobut-2-en-1-one (PubChem CID 132546207) has the molecular formula C19H14O and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)ethynyl]-2-phenylcyclobut-2-en-1-one.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)ethynyl]-2-phenylcyclobut-2-en-1-one
PubChem CID132546207
Molecular FormulaC19H14O
Molecular Weight258.32 g/mol
Exact Mass258.10
IUPAC Name3-[2-(4-methylphenyl)ethynyl]-2-phenylcyclobut-2-en-1-one
SMILESCc1ccc(C#CC2=C(c3ccccc3)C(=O)C2)cc1
InChIInChI=1S/C19H14O/c1-14-7-9-15(10-8-14)11-12-17-13-18(20)19(17)16-5-3-2-4-6-16/h2-10H,13H2,1H3
InChIKeyRGOYXZYETPESBO-UHFFFAOYSA-N
XLogP3.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.77
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 3-[2-(4-methylphenyl)ethynyl]-2-phenylcyclobut-2-en-1-one?
The IUPAC name of 3-[2-(4-methylphenyl)ethynyl]-2-phenylcyclobut-2-en-1-one (CID 132546207) is 3-[2-(4-methylphenyl)ethynyl]-2-phenylcyclobut-2-en-1-one.
What is the SMILES notation for 3-[2-(4-methylphenyl)ethynyl]-2-phenylcyclobut-2-en-1-one?
The canonical SMILES for 3-[2-(4-methylphenyl)ethynyl]-2-phenylcyclobut-2-en-1-one is Cc1ccc(C#CC2=C(c3ccccc3)C(=O)C2)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)ethynyl]-2-phenylcyclobut-2-en-1-one?
The InChIKey is RGOYXZYETPESBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O/c1-14-7-9-15(10-8-14)11-12-17-13-18(20)19(17)16-5-3-2-4-6-16/h2-10H,13H2,1H3.
What are the key properties of 3-[2-(4-methylphenyl)ethynyl]-2-phenylcyclobut-2-en-1-one?
3-[2-(4-methylphenyl)ethynyl]-2-phenylcyclobut-2-en-1-one has a molecular weight of 258.32 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)ethynyl]-2-phenylcyclobut-2-en-1-one is sourced from PubChem (CID 132546207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).