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

C31H24N2O4 — CID 2489406

IUPAC4-[(2-benzoylphenyl)iminomethyl]-2-(4-ethoxyphenyl)-3-hydroxyisoquinolin-1-one
SMILESCCOc1ccc(-n2c(O)c(/C=N/c3ccccc3C(=O)c3ccccc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C31H24N2O4/c1-2-37-23-18-16-22(17-19-23)33-30(35)25-13-7-6-12-24(25)27(31(33)36)20-32-28-15-9-8-14-26(28)29(34)21-10-4-3-5-11-21/h3-20,36H,2H2,1H3/b32-20+
InChIKeyIXIBXDWAUNYYNS-UZWMFBFFSA-N
MW488.54 g/mol
LogP6.08
Rot. Bonds7

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

4-[(2-benzoylphenyl)iminomethyl]-2-(4-ethoxyphenyl)-3-hydroxyisoquinolin-1-one (PubChem CID 2489406) has the molecular formula C31H24N2O4 and a molecular weight of 488.54 g/mol. Its IUPAC name is 4-[(2-benzoylphenyl)iminomethyl]-2-(4-ethoxyphenyl)-3-hydroxyisoquinolin-1-one.

Molecular Properties

Compound Name4-[(2-benzoylphenyl)iminomethyl]-2-(4-ethoxyphenyl)-3-hydroxyisoquinolin-1-one
PubChem CID2489406
Molecular FormulaC31H24N2O4
Molecular Weight488.54 g/mol
Exact Mass488.17
IUPAC Name4-[(2-benzoylphenyl)iminomethyl]-2-(4-ethoxyphenyl)-3-hydroxyisoquinolin-1-one
SMILESCCOc1ccc(-n2c(O)c(/C=N/c3ccccc3C(=O)c3ccccc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C31H24N2O4/c1-2-37-23-18-16-22(17-19-23)33-30(35)25-13-7-6-12-24(25)27(31(33)36)20-32-28-15-9-8-14-26(28)29(34)21-10-4-3-5-11-21/h3-20,36H,2H2,1H3/b32-20+
InChIKeyIXIBXDWAUNYYNS-UZWMFBFFSA-N
XLogP6.08
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2-benzoylphenyl)iminomethyl]-2-(4-ethoxyphenyl)-3-hydroxyisoquinolin-1-one?
The IUPAC name of 4-[(2-benzoylphenyl)iminomethyl]-2-(4-ethoxyphenyl)-3-hydroxyisoquinolin-1-one (CID 2489406) is 4-[(2-benzoylphenyl)iminomethyl]-2-(4-ethoxyphenyl)-3-hydroxyisoquinolin-1-one.
What is the SMILES notation for 4-[(2-benzoylphenyl)iminomethyl]-2-(4-ethoxyphenyl)-3-hydroxyisoquinolin-1-one?
The canonical SMILES for 4-[(2-benzoylphenyl)iminomethyl]-2-(4-ethoxyphenyl)-3-hydroxyisoquinolin-1-one is CCOc1ccc(-n2c(O)c(/C=N/c3ccccc3C(=O)c3ccccc3)c3ccccc3c2=O)cc1.
What is the InChIKey of 4-[(2-benzoylphenyl)iminomethyl]-2-(4-ethoxyphenyl)-3-hydroxyisoquinolin-1-one?
The InChIKey is IXIBXDWAUNYYNS-UZWMFBFFSA-N. The full InChI is InChI=1S/C31H24N2O4/c1-2-37-23-18-16-22(17-19-23)33-30(35)25-13-7-6-12-24(25)27(31(33)36)20-32-28-15-9-8-14-26(28)29(34)21-10-4-3-5-11-21/h3-20,36H,2H2,1H3/b32-20+.
What are the key properties of 4-[(2-benzoylphenyl)iminomethyl]-2-(4-ethoxyphenyl)-3-hydroxyisoquinolin-1-one?
4-[(2-benzoylphenyl)iminomethyl]-2-(4-ethoxyphenyl)-3-hydroxyisoquinolin-1-one has a molecular weight of 488.54 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-benzoylphenyl)iminomethyl]-2-(4-ethoxyphenyl)-3-hydroxyisoquinolin-1-one is sourced from PubChem (CID 2489406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).