2-(3-chlorophenyl)-3-hydroxy-4-[(2-hydroxy-4-methylphenyl)iminomethyl]isoquinolin-1-one

C23H17ClN2O3 — CID 135674681

IUPAC2-(3-chlorophenyl)-3-hydroxy-4-[(2-hydroxy-4-methylphenyl)iminomethyl]isoquinolin-1-one
SMILESCc1ccc(/N=C/c2c(O)n(-c3cccc(Cl)c3)c(=O)c3ccccc23)c(O)c1
InChIInChI=1S/C23H17ClN2O3/c1-14-9-10-20(21(27)11-14)25-13-19-17-7-2-3-8-18(17)22(28)26(23(19)29)16-6-4-5-15(24)12-16/h2-13,27,29H,1H3/b25-13+
InChIKeyAUEYRNSBAQQXQX-DHRITJCHSA-N
MW404.85 g/mol
LogP5.11
Rot. Bonds3

About 2-(3-chlorophenyl)-3-hydroxy-4-[(2-hydroxy-4-methylphenyl)iminomethyl]isoquinolin-1-one

2-(3-chlorophenyl)-3-hydroxy-4-[(2-hydroxy-4-methylphenyl)iminomethyl]isoquinolin-1-one (PubChem CID 135674681) has the molecular formula C23H17ClN2O3 and a molecular weight of 404.85 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-hydroxy-4-[(2-hydroxy-4-methylphenyl)iminomethyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-hydroxy-4-[(2-hydroxy-4-methylphenyl)iminomethyl]isoquinolin-1-one
PubChem CID135674681
Molecular FormulaC23H17ClN2O3
Molecular Weight404.85 g/mol
Exact Mass404.09
IUPAC Name2-(3-chlorophenyl)-3-hydroxy-4-[(2-hydroxy-4-methylphenyl)iminomethyl]isoquinolin-1-one
SMILESCc1ccc(/N=C/c2c(O)n(-c3cccc(Cl)c3)c(=O)c3ccccc23)c(O)c1
InChIInChI=1S/C23H17ClN2O3/c1-14-9-10-20(21(27)11-14)25-13-19-17-7-2-3-8-18(17)22(28)26(23(19)29)16-6-4-5-15(24)12-16/h2-13,27,29H,1H3/b25-13+
InChIKeyAUEYRNSBAQQXQX-DHRITJCHSA-N
XLogP5.11
TPSA74.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.85
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2,5-dimethylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 3542357
3-hydroxy-4-[(4-methylphenyl)iminomethyl]-2-phenylisoquinolin-1-one
CID 3561966
1-(3-chlorophenyl)-6-hydroxy-5-[(2-methylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 4583946
3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 5052111
N,N-diethyl-3-[3-hydroxy-4-(naphthalen-1-yliminomethyl)-1-oxoisoquinolin-2-yl]benzenesulfonamide
CID 3981443
3-hydroxy-4-(methyliminomethyl)-2-phenylisoquinolin-1-one
CID 4897006
4-[(4-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 170525058
4-[(2,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methoxyphenyl)isoquinolin-1-one
CID 135874190
[4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-methylphenyl] thiocyanate
CID 2534015
1-(3-chlorophenyl)-6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844628
2-(3,4-dimethylphenyl)-3-hydroxy-4-(pyridin-4-yliminomethyl)isoquinolin-1-one
CID 2534068
4-[(2,5-dichlorophenyl)iminomethyl]-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2320257

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-hydroxy-4-[(2-hydroxy-4-methylphenyl)iminomethyl]isoquinolin-1-one?
The IUPAC name of 2-(3-chlorophenyl)-3-hydroxy-4-[(2-hydroxy-4-methylphenyl)iminomethyl]isoquinolin-1-one (CID 135674681) is 2-(3-chlorophenyl)-3-hydroxy-4-[(2-hydroxy-4-methylphenyl)iminomethyl]isoquinolin-1-one.
What is the SMILES notation for 2-(3-chlorophenyl)-3-hydroxy-4-[(2-hydroxy-4-methylphenyl)iminomethyl]isoquinolin-1-one?
The canonical SMILES for 2-(3-chlorophenyl)-3-hydroxy-4-[(2-hydroxy-4-methylphenyl)iminomethyl]isoquinolin-1-one is Cc1ccc(/N=C/c2c(O)n(-c3cccc(Cl)c3)c(=O)c3ccccc23)c(O)c1.
What is the InChIKey of 2-(3-chlorophenyl)-3-hydroxy-4-[(2-hydroxy-4-methylphenyl)iminomethyl]isoquinolin-1-one?
The InChIKey is AUEYRNSBAQQXQX-DHRITJCHSA-N. The full InChI is InChI=1S/C23H17ClN2O3/c1-14-9-10-20(21(27)11-14)25-13-19-17-7-2-3-8-18(17)22(28)26(23(19)29)16-6-4-5-15(24)12-16/h2-13,27,29H,1H3/b25-13+.
What are the key properties of 2-(3-chlorophenyl)-3-hydroxy-4-[(2-hydroxy-4-methylphenyl)iminomethyl]isoquinolin-1-one?
2-(3-chlorophenyl)-3-hydroxy-4-[(2-hydroxy-4-methylphenyl)iminomethyl]isoquinolin-1-one has a molecular weight of 404.85 g/mol, XLogP of 5.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-hydroxy-4-[(2-hydroxy-4-methylphenyl)iminomethyl]isoquinolin-1-one is sourced from PubChem (CID 135674681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).