6-chloro-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

C19H13ClF3NO3 — CID 67383887

IUPAC6-chloro-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESCOc1cc2nc(-c3cccc(C(F)(F)F)c3)c(C)c(C(=O)O)c2cc1Cl
InChIInChI=1S/C19H13ClF3NO3/c1-9-16(18(25)26)12-7-13(20)15(27-2)8-14(12)24-17(9)10-4-3-5-11(6-10)19(21,22)23/h3-8H,1-2H3,(H,25,26)
InChIKeyYGJGSMUTXWFQPQ-UHFFFAOYSA-N
MW395.76 g/mol
LogP5.59
Rot. Bonds3

About 6-chloro-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

6-chloro-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (PubChem CID 67383887) has the molecular formula C19H13ClF3NO3 and a molecular weight of 395.76 g/mol. Its IUPAC name is 6-chloro-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
PubChem CID67383887
Molecular FormulaC19H13ClF3NO3
Molecular Weight395.76 g/mol
Exact Mass395.05
IUPAC Name6-chloro-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESCOc1cc2nc(-c3cccc(C(F)(F)F)c3)c(C)c(C(=O)O)c2cc1Cl
InChIInChI=1S/C19H13ClF3NO3/c1-9-16(18(25)26)12-7-13(20)15(27-2)8-14(12)24-17(9)10-4-3-5-11(6-10)19(21,22)23/h3-8H,1-2H3,(H,25,26)
InChIKeyYGJGSMUTXWFQPQ-UHFFFAOYSA-N
XLogP5.59
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.76
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 6-bromo-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 67384067
methyl 7-chloro-3-methyl-6-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 67384097
3-methyl-6-sulfo-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 87379849
methyl 3,6-dimethyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 71203264
methyl 6-fluoro-3-methyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 67383981
3,5-dichloro-2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid
CID 134623607
methyl 3-methyl-7-propoxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 67384427
6-bromo-3-methyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 159151175
2-methoxy-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227617
2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 172876886
methyl 5-chloro-6-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134635513
3-methyl-6-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 123453062

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 6-chloro-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (CID 67383887) is 6-chloro-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-chloro-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-chloro-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is COc1cc2nc(-c3cccc(C(F)(F)F)c3)c(C)c(C(=O)O)c2cc1Cl.
What is the InChIKey of 6-chloro-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The InChIKey is YGJGSMUTXWFQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3NO3/c1-9-16(18(25)26)12-7-13(20)15(27-2)8-14(12)24-17(9)10-4-3-5-11(6-10)19(21,22)23/h3-8H,1-2H3,(H,25,26).
What are the key properties of 6-chloro-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
6-chloro-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid has a molecular weight of 395.76 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 67383887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).