8-but-1-ynyl-3-ethyl-2-phenylisoquinolin-1-one

C21H19NO — CID 144824176

IUPAC8-but-1-ynyl-3-ethyl-2-phenylisoquinolin-1-one
SMILESCCC#Cc1cccc2cc(CC)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C21H19NO/c1-3-5-10-16-11-9-12-17-15-18(4-2)22(21(23)20(16)17)19-13-7-6-8-14-19/h6-9,11-15H,3-4H2,1-2H3
InChIKeyMNURURURBCVPMI-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.31
Rot. Bonds2

About 8-but-1-ynyl-3-ethyl-2-phenylisoquinolin-1-one

8-but-1-ynyl-3-ethyl-2-phenylisoquinolin-1-one (PubChem CID 144824176) has the molecular formula C21H19NO and a molecular weight of 301.39 g/mol. Its IUPAC name is 8-but-1-ynyl-3-ethyl-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name8-but-1-ynyl-3-ethyl-2-phenylisoquinolin-1-one
PubChem CID144824176
Molecular FormulaC21H19NO
Molecular Weight301.39 g/mol
Exact Mass301.15
IUPAC Name8-but-1-ynyl-3-ethyl-2-phenylisoquinolin-1-one
SMILESCCC#Cc1cccc2cc(CC)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C21H19NO/c1-3-5-10-16-11-9-12-17-15-18(4-2)22(21(23)20(16)17)19-13-7-6-8-14-19/h6-9,11-15H,3-4H2,1-2H3
InChIKeyMNURURURBCVPMI-UHFFFAOYSA-N
XLogP4.31
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 8-but-1-ynyl-3-ethyl-2-phenylisoquinolin-1-one?
The IUPAC name of 8-but-1-ynyl-3-ethyl-2-phenylisoquinolin-1-one (CID 144824176) is 8-but-1-ynyl-3-ethyl-2-phenylisoquinolin-1-one.
What is the SMILES notation for 8-but-1-ynyl-3-ethyl-2-phenylisoquinolin-1-one?
The canonical SMILES for 8-but-1-ynyl-3-ethyl-2-phenylisoquinolin-1-one is CCC#Cc1cccc2cc(CC)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 8-but-1-ynyl-3-ethyl-2-phenylisoquinolin-1-one?
The InChIKey is MNURURURBCVPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO/c1-3-5-10-16-11-9-12-17-15-18(4-2)22(21(23)20(16)17)19-13-7-6-8-14-19/h6-9,11-15H,3-4H2,1-2H3.
What are the key properties of 8-but-1-ynyl-3-ethyl-2-phenylisoquinolin-1-one?
8-but-1-ynyl-3-ethyl-2-phenylisoquinolin-1-one has a molecular weight of 301.39 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-but-1-ynyl-3-ethyl-2-phenylisoquinolin-1-one is sourced from PubChem (CID 144824176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).