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

C28H22ClF2N3O2 — CID 46237408

IUPAC6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2,6-difluorophenyl)-1-methylquinolin-2-one
SMILESCOC(c1ccc(Cl)cc1)(c1ccc2c(c1)c(-c1c(F)cccc1F)cc(=O)n2C)c1cncn1C
InChIInChI=1S/C28H22ClF2N3O2/c1-33-16-32-15-25(33)28(36-3,17-7-10-19(29)11-8-17)18-9-12-24-20(13-18)21(14-26(35)34(24)2)27-22(30)5-4-6-23(27)31/h4-16H,1-3H3
InChIKeyKVNUNQVIQXLHFU-UHFFFAOYSA-N
MW505.95 g/mol
LogP5.81
Rot. Bonds5

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

6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2,6-difluorophenyl)-1-methylquinolin-2-one (PubChem CID 46237408) has the molecular formula C28H22ClF2N3O2 and a molecular weight of 505.95 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2,6-difluorophenyl)-1-methylquinolin-2-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2,6-difluorophenyl)-1-methylquinolin-2-one
PubChem CID46237408
Molecular FormulaC28H22ClF2N3O2
Molecular Weight505.95 g/mol
Exact Mass505.14
IUPAC Name6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2,6-difluorophenyl)-1-methylquinolin-2-one
SMILESCOC(c1ccc(Cl)cc1)(c1ccc2c(c1)c(-c1c(F)cccc1F)cc(=O)n2C)c1cncn1C
InChIInChI=1S/C28H22ClF2N3O2/c1-33-16-32-15-25(33)28(36-3,17-7-10-19(29)11-8-17)18-9-12-24-20(13-18)21(14-26(35)34(24)2)27-22(30)5-4-6-23(27)31/h4-16H,1-3H3
InChIKeyKVNUNQVIQXLHFU-UHFFFAOYSA-N
XLogP5.81
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.95
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 46208720
CID 46208720
CID 9826475
CID 9826475
CID 23646767
CID 23646767
CID 11038422
CID 11038422
CID 23646768
CID 23646768
CID 25258603
CID 25258603
CID 44590272
CID 44590272
CID 46237002
CID 46237002
CID 46237004
CID 46237004
CID 46237127
CID 46237127
CID 46237255
CID 46237255
CID 46237257
CID 46237257

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2,6-difluorophenyl)-1-methylquinolin-2-one?
The IUPAC name of 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2,6-difluorophenyl)-1-methylquinolin-2-one (CID 46237408) is 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2,6-difluorophenyl)-1-methylquinolin-2-one.
What is the SMILES notation for 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2,6-difluorophenyl)-1-methylquinolin-2-one?
The canonical SMILES for 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2,6-difluorophenyl)-1-methylquinolin-2-one is COC(c1ccc(Cl)cc1)(c1ccc2c(c1)c(-c1c(F)cccc1F)cc(=O)n2C)c1cncn1C.
What is the InChIKey of 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2,6-difluorophenyl)-1-methylquinolin-2-one?
The InChIKey is KVNUNQVIQXLHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF2N3O2/c1-33-16-32-15-25(33)28(36-3,17-7-10-19(29)11-8-17)18-9-12-24-20(13-18)21(14-26(35)34(24)2)27-22(30)5-4-6-23(27)31/h4-16H,1-3H3.
What are the key properties of 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2,6-difluorophenyl)-1-methylquinolin-2-one?
6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2,6-difluorophenyl)-1-methylquinolin-2-one has a molecular weight of 505.95 g/mol, XLogP of 5.81, 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-(2,6-difluorophenyl)-1-methylquinolin-2-one is sourced from PubChem (CID 46237408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).