2-benzyl-4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one

C25H22N2O3 — CID 4139047

IUPAC2-benzyl-4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
SMILESCCOc1ccc(/N=C/c2c(O)n(Cc3ccccc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C25H22N2O3/c1-2-30-20-14-12-19(13-15-20)26-16-23-21-10-6-7-11-22(21)24(28)27(25(23)29)17-18-8-4-3-5-9-18/h3-16,29H,2,17H2,1H3/b26-16+
InChIKeyKNQIILJRJKNETL-WGOQTCKBSA-N
MW398.46 g/mol
LogP4.90
Rot. Bonds6

About 2-benzyl-4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one

2-benzyl-4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one (PubChem CID 4139047) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-benzyl-4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one.

Molecular Properties

Compound Name2-benzyl-4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
PubChem CID4139047
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name2-benzyl-4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
SMILESCCOc1ccc(/N=C/c2c(O)n(Cc3ccccc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C25H22N2O3/c1-2-30-20-14-12-19(13-15-20)26-16-23-21-10-6-7-11-22(21)24(28)27(25(23)29)17-18-8-4-3-5-9-18/h3-16,29H,2,17H2,1H3/b26-16+
InChIKeyKNQIILJRJKNETL-WGOQTCKBSA-N
XLogP4.90
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-butylphenyl)iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
CID 4547270
4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one
CID 3257363
3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylphenyl)iminomethyl]isoquinolin-1-one
CID 5240880
5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 3410360
3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]isoquinolin-1-one
CID 135608078
ethyl 2-[[5-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 3562134
2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 2339246
2-(4-ethoxyphenyl)-4-[(E)-(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 135854631
4-[[2-(diethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
CID 135931048
butyl 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzoate
CID 3879666
4-[(2-benzoylphenyl)iminomethyl]-2-(4-ethoxyphenyl)-3-hydroxyisoquinolin-1-one
CID 2489406
1-(2-chlorophenyl)-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137075008

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one?
The IUPAC name of 2-benzyl-4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one (CID 4139047) is 2-benzyl-4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one.
What is the SMILES notation for 2-benzyl-4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one?
The canonical SMILES for 2-benzyl-4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one is CCOc1ccc(/N=C/c2c(O)n(Cc3ccccc3)c(=O)c3ccccc23)cc1.
What is the InChIKey of 2-benzyl-4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one?
The InChIKey is KNQIILJRJKNETL-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-2-30-20-14-12-19(13-15-20)26-16-23-21-10-6-7-11-22(21)24(28)27(25(23)29)17-18-8-4-3-5-9-18/h3-16,29H,2,17H2,1H3/b26-16+.
What are the key properties of 2-benzyl-4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one?
2-benzyl-4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one has a molecular weight of 398.46 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one is sourced from PubChem (CID 4139047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).