3-butyl-1-(2-phenylethynyl)-1H-isochromene

C21H20O — CID 102183534

IUPAC3-butyl-1-(2-phenylethynyl)-1H-isochromene
SMILESCCCCC1=Cc2ccccc2C(C#Cc2ccccc2)O1
InChIInChI=1S/C21H20O/c1-2-3-12-19-16-18-11-7-8-13-20(18)21(22-19)15-14-17-9-5-4-6-10-17/h4-11,13,16,21H,2-3,12H2,1H3
InChIKeyYYWZLGQNEQPBHB-UHFFFAOYSA-N
MW288.39 g/mol
LogP5.34
Rot. Bonds3

About 3-butyl-1-(2-phenylethynyl)-1H-isochromene

3-butyl-1-(2-phenylethynyl)-1H-isochromene (PubChem CID 102183534) has the molecular formula C21H20O and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-butyl-1-(2-phenylethynyl)-1H-isochromene.

Molecular Properties

Compound Name3-butyl-1-(2-phenylethynyl)-1H-isochromene
PubChem CID102183534
Molecular FormulaC21H20O
Molecular Weight288.39 g/mol
Exact Mass288.15
IUPAC Name3-butyl-1-(2-phenylethynyl)-1H-isochromene
SMILESCCCCC1=Cc2ccccc2C(C#Cc2ccccc2)O1
InChIInChI=1S/C21H20O/c1-2-3-12-19-16-18-11-7-8-13-20(18)21(22-19)15-14-17-9-5-4-6-10-17/h4-11,13,16,21H,2-3,12H2,1H3
InChIKeyYYWZLGQNEQPBHB-UHFFFAOYSA-N
XLogP5.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.39
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-butyl-1-(2-phenylethynyl)-1H-isochromene with MolForge

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

Launch Full Analysis

Related Compounds

3-butyl-1-methoxy-1H-isochromene
CID 15544138
(3Z)-3-benzylidene-1-(2-phenylethynyl)-1H-2-benzofuran
CID 102345081
5-butyl-4-[4-[5-butyl-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran-4-yl]buta-1,3-diynyl]-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran
CID 101456813
1-butyl-3-(2-phenylethynyl)benzene
CID 139636204
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
(3-butylsulfanyl-1,5-diphenylpent-1-en-4-ynyl)benzene
CID 11176513
(2R)-2-butyl-3-(2-phenylethynyl)oxolane
CID 11746391
(2-butyl-1H-inden-1-yl)-(9H-fluoren-9-yl)-dimethylsilane;zirconium(4+);tetrachloride
CID 173337807
2-pentyl-1-[2-(2-pentyl-1H-inden-1-yl)propan-2-yl]-1H-indene
CID 139962800
1,2,3-tributyl-4-(2-phenylethynyl)benzene
CID 151511337
1-(butyldisulfanyl)butane;toluene
CID 175234037
1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene
CID 141226399

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(2-phenylethynyl)-1H-isochromene?
The IUPAC name of 3-butyl-1-(2-phenylethynyl)-1H-isochromene (CID 102183534) is 3-butyl-1-(2-phenylethynyl)-1H-isochromene.
What is the SMILES notation for 3-butyl-1-(2-phenylethynyl)-1H-isochromene?
The canonical SMILES for 3-butyl-1-(2-phenylethynyl)-1H-isochromene is CCCCC1=Cc2ccccc2C(C#Cc2ccccc2)O1.
What is the InChIKey of 3-butyl-1-(2-phenylethynyl)-1H-isochromene?
The InChIKey is YYWZLGQNEQPBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O/c1-2-3-12-19-16-18-11-7-8-13-20(18)21(22-19)15-14-17-9-5-4-6-10-17/h4-11,13,16,21H,2-3,12H2,1H3.
What are the key properties of 3-butyl-1-(2-phenylethynyl)-1H-isochromene?
3-butyl-1-(2-phenylethynyl)-1H-isochromene has a molecular weight of 288.39 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(2-phenylethynyl)-1H-isochromene is sourced from PubChem (CID 102183534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).