4-(3-chlorophenyl)-6-[hydroxy-[4-[(E)-methoxyiminomethyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one

C29H25ClN4O3 — CID 21082006

IUPAC4-(3-chlorophenyl)-6-[hydroxy-[4-[(E)-methoxyiminomethyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one
SMILESCO/N=C/c1ccc(C(O)(c2ccc3c(c2)c(-c2cccc(Cl)c2)cc(=O)n3C)c2cncn2C)cc1
InChIInChI=1S/C29H25ClN4O3/c1-33-18-31-17-27(33)29(36,21-9-7-19(8-10-21)16-32-37-3)22-11-12-26-25(14-22)24(15-28(35)34(26)2)20-5-4-6-23(30)13-20/h4-18,36H,1-3H3/b32-16+
InChIKeyIJULENKJLIKRGT-KPGMTVGESA-N
MW513.00 g/mol
LogP4.86
Rot. Bonds6

About 4-(3-chlorophenyl)-6-[hydroxy-[4-[(E)-methoxyiminomethyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one

4-(3-chlorophenyl)-6-[hydroxy-[4-[(E)-methoxyiminomethyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one (PubChem CID 21082006) has the molecular formula C29H25ClN4O3 and a molecular weight of 513.00 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-6-[hydroxy-[4-[(E)-methoxyiminomethyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one.

Molecular Properties

Compound Name4-(3-chlorophenyl)-6-[hydroxy-[4-[(E)-methoxyiminomethyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one
PubChem CID21082006
Molecular FormulaC29H25ClN4O3
Molecular Weight513.00 g/mol
Exact Mass512.16
IUPAC Name4-(3-chlorophenyl)-6-[hydroxy-[4-[(E)-methoxyiminomethyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one
SMILESCO/N=C/c1ccc(C(O)(c2ccc3c(c2)c(-c2cccc(Cl)c2)cc(=O)n3C)c2cncn2C)cc1
InChIInChI=1S/C29H25ClN4O3/c1-33-18-31-17-27(33)29(36,21-9-7-19(8-10-21)16-32-37-3)22-11-12-26-25(14-22)24(15-28(35)34(26)2)20-5-4-6-23(30)13-20/h4-18,36H,1-3H3/b32-16+
InChIKeyIJULENKJLIKRGT-KPGMTVGESA-N
XLogP4.86
TPSA81.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.00
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-6-[hydroxy-[4-[(E)-methoxyiminomethyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one?
The IUPAC name of 4-(3-chlorophenyl)-6-[hydroxy-[4-[(E)-methoxyiminomethyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one (CID 21082006) is 4-(3-chlorophenyl)-6-[hydroxy-[4-[(E)-methoxyiminomethyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one.
What is the SMILES notation for 4-(3-chlorophenyl)-6-[hydroxy-[4-[(E)-methoxyiminomethyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one?
The canonical SMILES for 4-(3-chlorophenyl)-6-[hydroxy-[4-[(E)-methoxyiminomethyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one is CO/N=C/c1ccc(C(O)(c2ccc3c(c2)c(-c2cccc(Cl)c2)cc(=O)n3C)c2cncn2C)cc1.
What is the InChIKey of 4-(3-chlorophenyl)-6-[hydroxy-[4-[(E)-methoxyiminomethyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one?
The InChIKey is IJULENKJLIKRGT-KPGMTVGESA-N. The full InChI is InChI=1S/C29H25ClN4O3/c1-33-18-31-17-27(33)29(36,21-9-7-19(8-10-21)16-32-37-3)22-11-12-26-25(14-22)24(15-28(35)34(26)2)20-5-4-6-23(30)13-20/h4-18,36H,1-3H3/b32-16+.
What are the key properties of 4-(3-chlorophenyl)-6-[hydroxy-[4-[(E)-methoxyiminomethyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one?
4-(3-chlorophenyl)-6-[hydroxy-[4-[(E)-methoxyiminomethyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one has a molecular weight of 513.00 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-6-[hydroxy-[4-[(E)-methoxyiminomethyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one is sourced from PubChem (CID 21082006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).