2-(2-chlorophenyl)-3-hydroxy-4-[(2,4,6-trimethylphenyl)iminomethyl]isoquinolin-1-one

C25H21ClN2O2 — CID 3569548

IUPAC2-(2-chlorophenyl)-3-hydroxy-4-[(2,4,6-trimethylphenyl)iminomethyl]isoquinolin-1-one
SMILESCc1cc(C)c(/N=C/c2c(O)n(-c3ccccc3Cl)c(=O)c3ccccc23)c(C)c1
InChIInChI=1S/C25H21ClN2O2/c1-15-12-16(2)23(17(3)13-15)27-14-20-18-8-4-5-9-19(18)24(29)28(25(20)30)22-11-7-6-10-21(22)26/h4-14,30H,1-3H3/b27-14+
InChIKeyTUGIOHIXSIMNAF-MZJWZYIUSA-N
MW416.91 g/mol
LogP6.03
Rot. Bonds3

About 2-(2-chlorophenyl)-3-hydroxy-4-[(2,4,6-trimethylphenyl)iminomethyl]isoquinolin-1-one

2-(2-chlorophenyl)-3-hydroxy-4-[(2,4,6-trimethylphenyl)iminomethyl]isoquinolin-1-one (PubChem CID 3569548) has the molecular formula C25H21ClN2O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-hydroxy-4-[(2,4,6-trimethylphenyl)iminomethyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-hydroxy-4-[(2,4,6-trimethylphenyl)iminomethyl]isoquinolin-1-one
PubChem CID3569548
Molecular FormulaC25H21ClN2O2
Molecular Weight416.91 g/mol
Exact Mass416.13
IUPAC Name2-(2-chlorophenyl)-3-hydroxy-4-[(2,4,6-trimethylphenyl)iminomethyl]isoquinolin-1-one
SMILESCc1cc(C)c(/N=C/c2c(O)n(-c3ccccc3Cl)c(=O)c3ccccc23)c(C)c1
InChIInChI=1S/C25H21ClN2O2/c1-15-12-16(2)23(17(3)13-15)27-14-20-18-8-4-5-9-19(18)24(29)28(25(20)30)22-11-7-6-10-21(22)26/h4-14,30H,1-3H3/b27-14+
InChIKeyTUGIOHIXSIMNAF-MZJWZYIUSA-N
XLogP6.03
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 56.03
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-[(2,4,6-trimethylphenyl)iminomethyl]isoquinolin-1-one?
The IUPAC name of 2-(2-chlorophenyl)-3-hydroxy-4-[(2,4,6-trimethylphenyl)iminomethyl]isoquinolin-1-one (CID 3569548) is 2-(2-chlorophenyl)-3-hydroxy-4-[(2,4,6-trimethylphenyl)iminomethyl]isoquinolin-1-one.
What is the SMILES notation for 2-(2-chlorophenyl)-3-hydroxy-4-[(2,4,6-trimethylphenyl)iminomethyl]isoquinolin-1-one?
The canonical SMILES for 2-(2-chlorophenyl)-3-hydroxy-4-[(2,4,6-trimethylphenyl)iminomethyl]isoquinolin-1-one is Cc1cc(C)c(/N=C/c2c(O)n(-c3ccccc3Cl)c(=O)c3ccccc23)c(C)c1.
What is the InChIKey of 2-(2-chlorophenyl)-3-hydroxy-4-[(2,4,6-trimethylphenyl)iminomethyl]isoquinolin-1-one?
The InChIKey is TUGIOHIXSIMNAF-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H21ClN2O2/c1-15-12-16(2)23(17(3)13-15)27-14-20-18-8-4-5-9-19(18)24(29)28(25(20)30)22-11-7-6-10-21(22)26/h4-14,30H,1-3H3/b27-14+.
What are the key properties of 2-(2-chlorophenyl)-3-hydroxy-4-[(2,4,6-trimethylphenyl)iminomethyl]isoquinolin-1-one?
2-(2-chlorophenyl)-3-hydroxy-4-[(2,4,6-trimethylphenyl)iminomethyl]isoquinolin-1-one has a molecular weight of 416.91 g/mol, XLogP of 6.03, 3 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-[(2,4,6-trimethylphenyl)iminomethyl]isoquinolin-1-one is sourced from PubChem (CID 3569548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).