4-chloro-5,7-difluoro-2,3-dimethylquinoline;5,7-difluoro-2,3-dimethyl-1H-quinolin-4-one

C22H17ClF4N2O — CID 158931541

IUPAC4-chloro-5,7-difluoro-2,3-dimethylquinoline;5,7-difluoro-2,3-dimethyl-1H-quinolin-4-one
SMILESCc1[nH]c2cc(F)cc(F)c2c(=O)c1C.Cc1nc2cc(F)cc(F)c2c(Cl)c1C
InChIInChI=1S/C11H8ClF2N.C11H9F2NO/c1-5-6(2)15-9-4-7(13)3-8(14)10(9)11(5)12;1-5-6(2)14-9-4-7(12)3-8(13)10(9)11(5)15/h3-4H,1-2H3;3-4H,1-2H3,(H,14,15)
InChIKeyJJCWFUYCQGKJEX-UHFFFAOYSA-N
MW436.84 g/mol
LogP6.21
Rot. Bonds

About 4-chloro-5,7-difluoro-2,3-dimethylquinoline;5,7-difluoro-2,3-dimethyl-1H-quinolin-4-one

4-chloro-5,7-difluoro-2,3-dimethylquinoline;5,7-difluoro-2,3-dimethyl-1H-quinolin-4-one (PubChem CID 158931541) has the molecular formula C22H17ClF4N2O and a molecular weight of 436.84 g/mol. Its IUPAC name is 4-chloro-5,7-difluoro-2,3-dimethylquinoline;5,7-difluoro-2,3-dimethyl-1H-quinolin-4-one.

Molecular Properties

Compound Name4-chloro-5,7-difluoro-2,3-dimethylquinoline;5,7-difluoro-2,3-dimethyl-1H-quinolin-4-one
PubChem CID158931541
Molecular FormulaC22H17ClF4N2O
Molecular Weight436.84 g/mol
Exact Mass436.10
IUPAC Name4-chloro-5,7-difluoro-2,3-dimethylquinoline;5,7-difluoro-2,3-dimethyl-1H-quinolin-4-one
SMILESCc1[nH]c2cc(F)cc(F)c2c(=O)c1C.Cc1nc2cc(F)cc(F)c2c(Cl)c1C
InChIInChI=1S/C11H8ClF2N.C11H9F2NO/c1-5-6(2)15-9-4-7(13)3-8(14)10(9)11(5)12;1-5-6(2)14-9-4-7(12)3-8(13)10(9)11(5)15/h3-4H,1-2H3;3-4H,1-2H3,(H,14,15)
InChIKeyJJCWFUYCQGKJEX-UHFFFAOYSA-N
XLogP6.21
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.84
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-chloro-5,7-difluoro-2,3-dimethylquinoline;5,7-difluoro-2,3-dimethyl-1H-quinolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

4-chloro-5,7-difluoro-2-methyl-3-propan-2-ylquinoline
CID 63409144
2-ethyl-5,7-difluoro-3-methyl-1H-quinolin-4-one
CID 63561464
N-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-N-methylacetamide
CID 91448137
(5,7-difluoro-2,3-dimethylquinolin-4-yl)hydrazine
CID 62250577
1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperidin-2-one
CID 59631552
4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylic acid
CID 67284689
2-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-1,2-thiazolidine
CID 123538480
1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-4-methylpiperazin-2-one
CID 59631317
4-chloro-7-methoxy-2,3,6-trimethylquinoline;7-methoxy-2,3,6-trimethyl-1H-quinolin-4-one
CID 161424987
2-benzyl-4-chloro-5,7-difluoro-3-methylquinoline
CID 59631490
4-chloro-2-(4-ethylphenyl)-5,7-difluoro-3-methylquinoline
CID 91215685
1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-5,5-dimethylpiperidin-2-one
CID 59631203

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,7-difluoro-2,3-dimethylquinoline;5,7-difluoro-2,3-dimethyl-1H-quinolin-4-one?
The IUPAC name of 4-chloro-5,7-difluoro-2,3-dimethylquinoline;5,7-difluoro-2,3-dimethyl-1H-quinolin-4-one (CID 158931541) is 4-chloro-5,7-difluoro-2,3-dimethylquinoline;5,7-difluoro-2,3-dimethyl-1H-quinolin-4-one.
What is the SMILES notation for 4-chloro-5,7-difluoro-2,3-dimethylquinoline;5,7-difluoro-2,3-dimethyl-1H-quinolin-4-one?
The canonical SMILES for 4-chloro-5,7-difluoro-2,3-dimethylquinoline;5,7-difluoro-2,3-dimethyl-1H-quinolin-4-one is Cc1[nH]c2cc(F)cc(F)c2c(=O)c1C.Cc1nc2cc(F)cc(F)c2c(Cl)c1C.
What is the InChIKey of 4-chloro-5,7-difluoro-2,3-dimethylquinoline;5,7-difluoro-2,3-dimethyl-1H-quinolin-4-one?
The InChIKey is JJCWFUYCQGKJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF2N.C11H9F2NO/c1-5-6(2)15-9-4-7(13)3-8(14)10(9)11(5)12;1-5-6(2)14-9-4-7(12)3-8(13)10(9)11(5)15/h3-4H,1-2H3;3-4H,1-2H3,(H,14,15).
What are the key properties of 4-chloro-5,7-difluoro-2,3-dimethylquinoline;5,7-difluoro-2,3-dimethyl-1H-quinolin-4-one?
4-chloro-5,7-difluoro-2,3-dimethylquinoline;5,7-difluoro-2,3-dimethyl-1H-quinolin-4-one has a molecular weight of 436.84 g/mol, XLogP of 6.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,7-difluoro-2,3-dimethylquinoline;5,7-difluoro-2,3-dimethyl-1H-quinolin-4-one is sourced from PubChem (CID 158931541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).