1-[3-(2-isoquinolin-4-ylethynyl)phenyl]ethanone

C19H13NO — CID 20597192

IUPAC1-[3-(2-isoquinolin-4-ylethynyl)phenyl]ethanone
SMILESCC(=O)c1cccc(C#Cc2cncc3ccccc23)c1
InChIInChI=1S/C19H13NO/c1-14(21)16-7-4-5-15(11-16)9-10-18-13-20-12-17-6-2-3-8-19(17)18/h2-8,11-13H,1H3
InChIKeyBDXBBSQCGOOTKH-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.84
Rot. Bonds1

About 1-[3-(2-isoquinolin-4-ylethynyl)phenyl]ethanone

1-[3-(2-isoquinolin-4-ylethynyl)phenyl]ethanone (PubChem CID 20597192) has the molecular formula C19H13NO and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-[3-(2-isoquinolin-4-ylethynyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(2-isoquinolin-4-ylethynyl)phenyl]ethanone
PubChem CID20597192
Molecular FormulaC19H13NO
Molecular Weight271.32 g/mol
Exact Mass271.10
IUPAC Name1-[3-(2-isoquinolin-4-ylethynyl)phenyl]ethanone
SMILESCC(=O)c1cccc(C#Cc2cncc3ccccc23)c1
InChIInChI=1S/C19H13NO/c1-14(21)16-7-4-5-15(11-16)9-10-18-13-20-12-17-6-2-3-8-19(17)18/h2-8,11-13H,1H3
InChIKeyBDXBBSQCGOOTKH-UHFFFAOYSA-N
XLogP3.84
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-acetylphenyl)prop-2-ynoic acid
CID 170904208
3-[2-[2-[2-(2-cyanophenyl)ethynyl]phenyl]ethynyl]benzoic acid
CID 71419192
1-[3-(1-hydroxy-3-phenylprop-2-ynyl)phenyl]ethanone
CID 57326352
3-(2-phenylethynyl)benzoate
CID 6994341
3-isoquinolin-5-ylprop-2-ynoic acid
CID 63640786
1-(3-acridin-9-ylphenyl)ethanone
CID 18966030
tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate
CID 146273577
3-(2-naphthalen-1-ylethynyl)pyridine
CID 18947806
N-[1-(2-isoquinolin-4-ylethynyl)cyclohexyl]-2,2-dimethylpropanamide
CID 46965732
N-[1-(2-isoquinolin-4-ylethynyl)cyclohexyl]-2-methylpropanamide
CID 110245384
methyl 2-diazo-2-[3-(2-phenylethynyl)phenyl]acetate
CID 176522386
N-[3-(2-phenylethynyl)phenyl]acetamide
CID 90074626

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-isoquinolin-4-ylethynyl)phenyl]ethanone?
The IUPAC name of 1-[3-(2-isoquinolin-4-ylethynyl)phenyl]ethanone (CID 20597192) is 1-[3-(2-isoquinolin-4-ylethynyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(2-isoquinolin-4-ylethynyl)phenyl]ethanone?
The canonical SMILES for 1-[3-(2-isoquinolin-4-ylethynyl)phenyl]ethanone is CC(=O)c1cccc(C#Cc2cncc3ccccc23)c1.
What is the InChIKey of 1-[3-(2-isoquinolin-4-ylethynyl)phenyl]ethanone?
The InChIKey is BDXBBSQCGOOTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO/c1-14(21)16-7-4-5-15(11-16)9-10-18-13-20-12-17-6-2-3-8-19(17)18/h2-8,11-13H,1H3.
What are the key properties of 1-[3-(2-isoquinolin-4-ylethynyl)phenyl]ethanone?
1-[3-(2-isoquinolin-4-ylethynyl)phenyl]ethanone has a molecular weight of 271.32 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-isoquinolin-4-ylethynyl)phenyl]ethanone is sourced from PubChem (CID 20597192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).