4-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one

C28H23Cl2N3O2 — CID 25259058

IUPAC4-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one
SMILESCc1c(Cl)cccc1-c1cc(=O)n(C)c2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc12
InChIInChI=1S/C28H23Cl2N3O2/c1-17-21(5-4-6-24(17)30)22-14-27(34)33(3)25-12-9-19(13-23(22)25)28(35,26-15-31-16-32(26)2)18-7-10-20(29)11-8-18/h4-16,35H,1-3H3
InChIKeyWXGAEOKBYIMZFF-UHFFFAOYSA-N
MW504.42 g/mol
LogP5.84
Rot. Bonds4

About 4-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one

4-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one (PubChem CID 25259058) has the molecular formula C28H23Cl2N3O2 and a molecular weight of 504.42 g/mol. Its IUPAC name is 4-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one.

Molecular Properties

Compound Name4-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one
PubChem CID25259058
Molecular FormulaC28H23Cl2N3O2
Molecular Weight504.42 g/mol
Exact Mass503.12
IUPAC Name4-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one
SMILESCc1c(Cl)cccc1-c1cc(=O)n(C)c2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc12
InChIInChI=1S/C28H23Cl2N3O2/c1-17-21(5-4-6-24(17)30)22-14-27(34)33(3)25-12-9-19(13-23(22)25)28(35,26-15-31-16-32(26)2)18-7-10-20(29)11-8-18/h4-16,35H,1-3H3
InChIKeyWXGAEOKBYIMZFF-UHFFFAOYSA-N
XLogP5.84
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.42
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one?
The IUPAC name of 4-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one (CID 25259058) is 4-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one.
What is the SMILES notation for 4-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one?
The canonical SMILES for 4-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one is Cc1c(Cl)cccc1-c1cc(=O)n(C)c2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc12.
What is the InChIKey of 4-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one?
The InChIKey is WXGAEOKBYIMZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2N3O2/c1-17-21(5-4-6-24(17)30)22-14-27(34)33(3)25-12-9-19(13-23(22)25)28(35,26-15-31-16-32(26)2)18-7-10-20(29)11-8-18/h4-16,35H,1-3H3.
What are the key properties of 4-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one?
4-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one has a molecular weight of 504.42 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one is sourced from PubChem (CID 25259058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).