4-[(4-butylphenyl)iminomethyl]-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one

C26H23ClN2O2 — CID 4293867

IUPAC4-[(4-butylphenyl)iminomethyl]-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one
SMILESCCCCc1ccc(/N=C/c2c(O)n(-c3ccccc3Cl)c(=O)c3ccccc23)cc1
InChIInChI=1S/C26H23ClN2O2/c1-2-3-8-18-13-15-19(16-14-18)28-17-22-20-9-4-5-10-21(20)25(30)29(26(22)31)24-12-7-6-11-23(24)27/h4-7,9-17,31H,2-3,8H2,1H3/b28-17+
InChIKeyQAUSIAVHEJMTDC-OGLMXYFKSA-N
MW430.94 g/mol
LogP6.44
Rot. Bonds6

About 4-[(4-butylphenyl)iminomethyl]-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one

4-[(4-butylphenyl)iminomethyl]-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one (PubChem CID 4293867) has the molecular formula C26H23ClN2O2 and a molecular weight of 430.94 g/mol. Its IUPAC name is 4-[(4-butylphenyl)iminomethyl]-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one.

Molecular Properties

Compound Name4-[(4-butylphenyl)iminomethyl]-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one
PubChem CID4293867
Molecular FormulaC26H23ClN2O2
Molecular Weight430.94 g/mol
Exact Mass430.14
IUPAC Name4-[(4-butylphenyl)iminomethyl]-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one
SMILESCCCCc1ccc(/N=C/c2c(O)n(-c3ccccc3Cl)c(=O)c3ccccc23)cc1
InChIInChI=1S/C26H23ClN2O2/c1-2-3-8-18-13-15-19(16-14-18)28-17-22-20-9-4-5-10-21(20)25(30)29(26(22)31)24-12-7-6-11-23(24)27/h4-7,9-17,31H,2-3,8H2,1H3/b28-17+
InChIKeyQAUSIAVHEJMTDC-OGLMXYFKSA-N
XLogP6.44
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.94
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
2-(2-chlorophenyl)-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one
CID 4107759
4-(benzyliminomethyl)-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one
CID 4081221
4-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-2-(2-methylphenyl)isoquinolin-1-one
CID 2437380
2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile
CID 137132847
1-(2-chlorophenyl)-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137075008
3-hydroxy-4-[(4-methylphenyl)iminomethyl]-2-phenylisoquinolin-1-one
CID 3561966
ethyl 2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-phenylthiophene-3-carboxylate
CID 4660119
N-[(E)-[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]cyclopropanecarboxamide
CID 135709344
2-(2,5-dimethoxyphenyl)-3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]isoquinolin-1-one
CID 4897674
4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one
CID 3257363
2-benzyl-4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 4139047

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butylphenyl)iminomethyl]-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one?
The IUPAC name of 4-[(4-butylphenyl)iminomethyl]-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one (CID 4293867) is 4-[(4-butylphenyl)iminomethyl]-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one.
What is the SMILES notation for 4-[(4-butylphenyl)iminomethyl]-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one?
The canonical SMILES for 4-[(4-butylphenyl)iminomethyl]-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one is CCCCc1ccc(/N=C/c2c(O)n(-c3ccccc3Cl)c(=O)c3ccccc23)cc1.
What is the InChIKey of 4-[(4-butylphenyl)iminomethyl]-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one?
The InChIKey is QAUSIAVHEJMTDC-OGLMXYFKSA-N. The full InChI is InChI=1S/C26H23ClN2O2/c1-2-3-8-18-13-15-19(16-14-18)28-17-22-20-9-4-5-10-21(20)25(30)29(26(22)31)24-12-7-6-11-23(24)27/h4-7,9-17,31H,2-3,8H2,1H3/b28-17+.
What are the key properties of 4-[(4-butylphenyl)iminomethyl]-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one?
4-[(4-butylphenyl)iminomethyl]-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one has a molecular weight of 430.94 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butylphenyl)iminomethyl]-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one is sourced from PubChem (CID 4293867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).