ethyl 4-[4-[(2,6-dimethylphenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate

C27H24N2O4 — CID 2390241

IUPACethyl 4-[4-[(2,6-dimethylphenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(O)c(/C=N/c3c(C)cccc3C)c3ccccc3c2=O)cc1
InChIInChI=1S/C27H24N2O4/c1-4-33-27(32)19-12-14-20(15-13-19)29-25(30)22-11-6-5-10-21(22)23(26(29)31)16-28-24-17(2)8-7-9-18(24)3/h5-16,31H,4H2,1-3H3/b28-16+
InChIKeyHKECGRSAYROLJY-LQKURTRISA-N
MW440.50 g/mol
LogP5.24
Rot. Bonds5

About ethyl 4-[4-[(2,6-dimethylphenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate

ethyl 4-[4-[(2,6-dimethylphenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate (PubChem CID 2390241) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is ethyl 4-[4-[(2,6-dimethylphenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[(2,6-dimethylphenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
PubChem CID2390241
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Nameethyl 4-[4-[(2,6-dimethylphenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(O)c(/C=N/c3c(C)cccc3C)c3ccccc3c2=O)cc1
InChIInChI=1S/C27H24N2O4/c1-4-33-27(32)19-12-14-20(15-13-19)29-25(30)22-11-6-5-10-21(22)23(26(29)31)16-28-24-17(2)8-7-9-18(24)3/h5-16,31H,4H2,1-3H3/b28-16+
InChIKeyHKECGRSAYROLJY-LQKURTRISA-N
XLogP5.24
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-[(2,6-dimethylphenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate with MolForge

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Related Compounds

ethyl 2-[(E)-[2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 135591209
ethyl 4-[3-hydroxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]benzoate
CID 3603965
ethyl 4-[4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
CID 2389975
ethyl 4-[3-hydroxy-1-oxo-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate
CID 2489201
ethyl 2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinoline-4-carboxylate
CID 135503877
ethyl 4-[4-[[2-chloro-5-(diethylsulfamoyl)phenyl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
CID 4832301
ethyl 4-[3-hydroxy-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)iminomethyl]-1-oxoisoquinolin-2-yl]benzoate
CID 4852053
4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one
CID 3257363
4-[(2-benzoylphenyl)iminomethyl]-2-(4-ethoxyphenyl)-3-hydroxyisoquinolin-1-one
CID 2489406
ethyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 744635
3-hydroxy-4-[(4-methylphenyl)iminomethyl]-2-phenylisoquinolin-1-one
CID 3561966
3-hydroxy-4-(methyliminomethyl)-2-phenylisoquinolin-1-one
CID 4897006

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2,6-dimethylphenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate?
The IUPAC name of ethyl 4-[4-[(2,6-dimethylphenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate (CID 2390241) is ethyl 4-[4-[(2,6-dimethylphenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[(2,6-dimethylphenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[(2,6-dimethylphenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate is CCOC(=O)c1ccc(-n2c(O)c(/C=N/c3c(C)cccc3C)c3ccccc3c2=O)cc1.
What is the InChIKey of ethyl 4-[4-[(2,6-dimethylphenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate?
The InChIKey is HKECGRSAYROLJY-LQKURTRISA-N. The full InChI is InChI=1S/C27H24N2O4/c1-4-33-27(32)19-12-14-20(15-13-19)29-25(30)22-11-6-5-10-21(22)23(26(29)31)16-28-24-17(2)8-7-9-18(24)3/h5-16,31H,4H2,1-3H3/b28-16+.
What are the key properties of ethyl 4-[4-[(2,6-dimethylphenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate?
ethyl 4-[4-[(2,6-dimethylphenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate has a molecular weight of 440.50 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2,6-dimethylphenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate is sourced from PubChem (CID 2390241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).