6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2-fluorophenyl)-1-methylquinolin-2-one

C28H23ClFN3O2 — CID 46237127

IUPAC6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2-fluorophenyl)-1-methylquinolin-2-one
SMILESCOC(c1ccc(Cl)cc1)(c1ccc2c(c1)c(-c1ccccc1F)cc(=O)n2C)c1cncn1C
InChIInChI=1S/C28H23ClFN3O2/c1-32-17-31-16-26(32)28(35-3,18-8-11-20(29)12-9-18)19-10-13-25-23(14-19)22(15-27(34)33(25)2)21-6-4-5-7-24(21)30/h4-17H,1-3H3
InChIKeyKMGPKOTVWBKUTD-UHFFFAOYSA-N
MW487.96 g/mol
LogP5.67
Rot. Bonds5

About 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2-fluorophenyl)-1-methylquinolin-2-one

6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2-fluorophenyl)-1-methylquinolin-2-one (PubChem CID 46237127) has the molecular formula C28H23ClFN3O2 and a molecular weight of 487.96 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2-fluorophenyl)-1-methylquinolin-2-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2-fluorophenyl)-1-methylquinolin-2-one
PubChem CID46237127
Molecular FormulaC28H23ClFN3O2
Molecular Weight487.96 g/mol
Exact Mass487.15
IUPAC Name6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2-fluorophenyl)-1-methylquinolin-2-one
SMILESCOC(c1ccc(Cl)cc1)(c1ccc2c(c1)c(-c1ccccc1F)cc(=O)n2C)c1cncn1C
InChIInChI=1S/C28H23ClFN3O2/c1-32-17-31-16-26(32)28(35-3,18-8-11-20(29)12-9-18)19-10-13-25-23(14-19)22(15-27(34)33(25)2)21-6-4-5-7-24(21)30/h4-17H,1-3H3
InChIKeyKMGPKOTVWBKUTD-UHFFFAOYSA-N
XLogP5.67
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.96
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2-fluorophenyl)-1-methylquinolin-2-one?
The IUPAC name of 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2-fluorophenyl)-1-methylquinolin-2-one (CID 46237127) is 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2-fluorophenyl)-1-methylquinolin-2-one.
What is the SMILES notation for 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2-fluorophenyl)-1-methylquinolin-2-one?
The canonical SMILES for 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2-fluorophenyl)-1-methylquinolin-2-one is COC(c1ccc(Cl)cc1)(c1ccc2c(c1)c(-c1ccccc1F)cc(=O)n2C)c1cncn1C.
What is the InChIKey of 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2-fluorophenyl)-1-methylquinolin-2-one?
The InChIKey is KMGPKOTVWBKUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN3O2/c1-32-17-31-16-26(32)28(35-3,18-8-11-20(29)12-9-18)19-10-13-25-23(14-19)22(15-27(34)33(25)2)21-6-4-5-7-24(21)30/h4-17H,1-3H3.
What are the key properties of 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2-fluorophenyl)-1-methylquinolin-2-one?
6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2-fluorophenyl)-1-methylquinolin-2-one has a molecular weight of 487.96 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2-fluorophenyl)-1-methylquinolin-2-one is sourced from PubChem (CID 46237127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).