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

C25H22N2O3 — CID 3257363

IUPAC4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one
SMILESCCOc1ccc(/N=C/c2c(O)n(-c3ccc(C)cc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C25H22N2O3/c1-3-30-20-14-10-18(11-15-20)26-16-23-21-6-4-5-7-22(21)24(28)27(25(23)29)19-12-8-17(2)9-13-19/h4-16,29H,3H2,1-2H3/b26-16+
InChIKeyXUJOYBCFULTKIR-WGOQTCKBSA-N
MW398.46 g/mol
LogP5.15
Rot. Bonds5

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

4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one (PubChem CID 3257363) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one
PubChem CID3257363
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one
SMILESCCOc1ccc(/N=C/c2c(O)n(-c3ccc(C)cc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C25H22N2O3/c1-3-30-20-14-10-18(11-15-20)26-16-23-21-6-4-5-7-22(21)24(28)27(25(23)29)19-12-8-17(2)9-13-19/h4-16,29H,3H2,1-2H3/b26-16+
InChIKeyXUJOYBCFULTKIR-WGOQTCKBSA-N
XLogP5.15
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one?
The IUPAC name of 4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one (CID 3257363) is 4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one.
What is the SMILES notation for 4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one is CCOc1ccc(/N=C/c2c(O)n(-c3ccc(C)cc3)c(=O)c3ccccc23)cc1.
What is the InChIKey of 4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one?
The InChIKey is XUJOYBCFULTKIR-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-3-30-20-14-10-18(11-15-20)26-16-23-21-6-4-5-7-22(21)24(28)27(25(23)29)19-12-8-17(2)9-13-19/h4-16,29H,3H2,1-2H3/b26-16+.
What are the key properties of 4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one?
4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one has a molecular weight of 398.46 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 3257363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).