2-(2-chlorophenyl)-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one

C24H19ClN2O2 — CID 4107759

IUPAC2-(2-chlorophenyl)-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/CCc2ccccc2)c(O)n1-c1ccccc1Cl
InChIInChI=1S/C24H19ClN2O2/c25-21-12-6-7-13-22(21)27-23(28)19-11-5-4-10-18(19)20(24(27)29)16-26-15-14-17-8-2-1-3-9-17/h1-13,16,29H,14-15H2/b26-16+
InChIKeyVIHWWRFLSGJUII-WGOQTCKBSA-N
MW402.88 g/mol
LogP5.01
Rot. Bonds5

About 2-(2-chlorophenyl)-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one

2-(2-chlorophenyl)-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one (PubChem CID 4107759) has the molecular formula C24H19ClN2O2 and a molecular weight of 402.88 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one
PubChem CID4107759
Molecular FormulaC24H19ClN2O2
Molecular Weight402.88 g/mol
Exact Mass402.11
IUPAC Name2-(2-chlorophenyl)-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/CCc2ccccc2)c(O)n1-c1ccccc1Cl
InChIInChI=1S/C24H19ClN2O2/c25-21-12-6-7-13-22(21)27-23(28)19-11-5-4-10-18(19)20(24(27)29)16-26-15-14-17-8-2-1-3-9-17/h1-13,16,29H,14-15H2/b26-16+
InChIKeyVIHWWRFLSGJUII-WGOQTCKBSA-N
XLogP5.01
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.88
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one?
The IUPAC name of 2-(2-chlorophenyl)-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one (CID 4107759) is 2-(2-chlorophenyl)-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one.
What is the SMILES notation for 2-(2-chlorophenyl)-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one?
The canonical SMILES for 2-(2-chlorophenyl)-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one is O=c1c2ccccc2c(/C=N/CCc2ccccc2)c(O)n1-c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one?
The InChIKey is VIHWWRFLSGJUII-WGOQTCKBSA-N. The full InChI is InChI=1S/C24H19ClN2O2/c25-21-12-6-7-13-22(21)27-23(28)19-11-5-4-10-18(19)20(24(27)29)16-26-15-14-17-8-2-1-3-9-17/h1-13,16,29H,14-15H2/b26-16+.
What are the key properties of 2-(2-chlorophenyl)-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one?
2-(2-chlorophenyl)-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one has a molecular weight of 402.88 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one is sourced from PubChem (CID 4107759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).