2-butyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one

C21H21NO — CID 53322501

IUPAC2-butyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one
SMILESCCCCN1CCc2cc(C#Cc3ccccc3)ccc2C1=O
InChIInChI=1S/C21H21NO/c1-2-3-14-22-15-13-19-16-18(11-12-20(19)21(22)23)10-9-17-7-5-4-6-8-17/h4-8,11-12,16H,2-3,13-15H2,1H3
InChIKeyWSMVGNORKXMLBO-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.88
Rot. Bonds3

About 2-butyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one

2-butyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 53322501) has the molecular formula C21H21NO and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-butyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-butyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one
PubChem CID53322501
Molecular FormulaC21H21NO
Molecular Weight303.40 g/mol
Exact Mass303.16
IUPAC Name2-butyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one
SMILESCCCCN1CCc2cc(C#Cc3ccccc3)ccc2C1=O
InChIInChI=1S/C21H21NO/c1-2-3-14-22-15-13-19-16-18(11-12-20(19)21(22)23)10-9-17-7-5-4-6-8-17/h4-8,11-12,16H,2-3,13-15H2,1H3
InChIKeyWSMVGNORKXMLBO-UHFFFAOYSA-N
XLogP3.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.88
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 2-butyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-butyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one (CID 53322501) is 2-butyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-butyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-butyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one is CCCCN1CCc2cc(C#Cc3ccccc3)ccc2C1=O.
What is the InChIKey of 2-butyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is WSMVGNORKXMLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO/c1-2-3-14-22-15-13-19-16-18(11-12-20(19)21(22)23)10-9-17-7-5-4-6-8-17/h4-8,11-12,16H,2-3,13-15H2,1H3.
What are the key properties of 2-butyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one?
2-butyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 303.40 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 53322501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).