6-chloro-7-fluoro-1-hydroxy-2-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-4-one

C18H12ClF4NO3 — CID 171484548

IUPAC6-chloro-7-fluoro-1-hydroxy-2-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-4-one
SMILESCc1c(Cc2ccc(OC(F)(F)F)cc2)c(=O)c2cc(Cl)c(F)cc2n1O
InChIInChI=1S/C18H12ClF4NO3/c1-9-12(6-10-2-4-11(5-3-10)27-18(21,22)23)17(25)13-7-14(19)15(20)8-16(13)24(9)26/h2-5,7-8,26H,6H2,1H3
InChIKeyJSJNPPRDRVUKJK-UHFFFAOYSA-N
MW401.74 g/mol
LogP4.83
Rot. Bonds3

About 6-chloro-7-fluoro-1-hydroxy-2-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-4-one

6-chloro-7-fluoro-1-hydroxy-2-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-4-one (PubChem CID 171484548) has the molecular formula C18H12ClF4NO3 and a molecular weight of 401.74 g/mol. Its IUPAC name is 6-chloro-7-fluoro-1-hydroxy-2-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-4-one.

Molecular Properties

Compound Name6-chloro-7-fluoro-1-hydroxy-2-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-4-one
PubChem CID171484548
Molecular FormulaC18H12ClF4NO3
Molecular Weight401.74 g/mol
Exact Mass401.04
IUPAC Name6-chloro-7-fluoro-1-hydroxy-2-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-4-one
SMILESCc1c(Cc2ccc(OC(F)(F)F)cc2)c(=O)c2cc(Cl)c(F)cc2n1O
InChIInChI=1S/C18H12ClF4NO3/c1-9-12(6-10-2-4-11(5-3-10)27-18(21,22)23)17(25)13-7-14(19)15(20)8-16(13)24(9)26/h2-5,7-8,26H,6H2,1H3
InChIKeyJSJNPPRDRVUKJK-UHFFFAOYSA-N
XLogP4.83
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.74
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-fluoro-1-hydroxy-2-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-4-one?
The IUPAC name of 6-chloro-7-fluoro-1-hydroxy-2-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-4-one (CID 171484548) is 6-chloro-7-fluoro-1-hydroxy-2-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-4-one.
What is the SMILES notation for 6-chloro-7-fluoro-1-hydroxy-2-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-4-one?
The canonical SMILES for 6-chloro-7-fluoro-1-hydroxy-2-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-4-one is Cc1c(Cc2ccc(OC(F)(F)F)cc2)c(=O)c2cc(Cl)c(F)cc2n1O.
What is the InChIKey of 6-chloro-7-fluoro-1-hydroxy-2-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-4-one?
The InChIKey is JSJNPPRDRVUKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF4NO3/c1-9-12(6-10-2-4-11(5-3-10)27-18(21,22)23)17(25)13-7-14(19)15(20)8-16(13)24(9)26/h2-5,7-8,26H,6H2,1H3.
What are the key properties of 6-chloro-7-fluoro-1-hydroxy-2-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-4-one?
6-chloro-7-fluoro-1-hydroxy-2-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-4-one has a molecular weight of 401.74 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-fluoro-1-hydroxy-2-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-4-one is sourced from PubChem (CID 171484548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).