4-[(4-ethylphenyl)iminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one

C24H20N2O2 — CID 3753816

IUPAC4-[(4-ethylphenyl)iminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one
SMILESCCc1ccc(/N=C/c2c(O)n(-c3ccccc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C24H20N2O2/c1-2-17-12-14-18(15-13-17)25-16-22-20-10-6-7-11-21(20)23(27)26(24(22)28)19-8-4-3-5-9-19/h3-16,28H,2H2,1H3/b25-16+
InChIKeyKTMREIBYYQUREJ-PCLIKHOPSA-N
MW368.44 g/mol
LogP5.01
Rot. Bonds4

About 4-[(4-ethylphenyl)iminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one

4-[(4-ethylphenyl)iminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one (PubChem CID 3753816) has the molecular formula C24H20N2O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 4-[(4-ethylphenyl)iminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name4-[(4-ethylphenyl)iminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one
PubChem CID3753816
Molecular FormulaC24H20N2O2
Molecular Weight368.44 g/mol
Exact Mass368.15
IUPAC Name4-[(4-ethylphenyl)iminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one
SMILESCCc1ccc(/N=C/c2c(O)n(-c3ccccc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C24H20N2O2/c1-2-17-12-14-18(15-13-17)25-16-22-20-10-6-7-11-21(20)23(27)26(24(22)28)19-8-4-3-5-9-19/h3-16,28H,2H2,1H3/b25-16+
InChIKeyKTMREIBYYQUREJ-PCLIKHOPSA-N
XLogP5.01
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.44
LogP ≤ 55.01
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 4-[(4-ethylphenyl)iminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one?
The IUPAC name of 4-[(4-ethylphenyl)iminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one (CID 3753816) is 4-[(4-ethylphenyl)iminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one.
What is the SMILES notation for 4-[(4-ethylphenyl)iminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one?
The canonical SMILES for 4-[(4-ethylphenyl)iminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one is CCc1ccc(/N=C/c2c(O)n(-c3ccccc3)c(=O)c3ccccc23)cc1.
What is the InChIKey of 4-[(4-ethylphenyl)iminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one?
The InChIKey is KTMREIBYYQUREJ-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H20N2O2/c1-2-17-12-14-18(15-13-17)25-16-22-20-10-6-7-11-21(20)23(27)26(24(22)28)19-8-4-3-5-9-19/h3-16,28H,2H2,1H3/b25-16+.
What are the key properties of 4-[(4-ethylphenyl)iminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one?
4-[(4-ethylphenyl)iminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one has a molecular weight of 368.44 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylphenyl)iminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one is sourced from PubChem (CID 3753816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).