methyl 6-bromo-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate

C20H15BrF3NO3 — CID 67384067

IUPACmethyl 6-bromo-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
SMILESCOC(=O)c1c(C)c(-c2cccc(C(F)(F)F)c2)nc2cc(OC)c(Br)cc12
InChIInChI=1S/C20H15BrF3NO3/c1-10-17(19(26)28-3)13-8-14(21)16(27-2)9-15(13)25-18(10)11-5-4-6-12(7-11)20(22,23)24/h4-9H,1-3H3
InChIKeyYOXIXKFSSKXHGI-UHFFFAOYSA-N
MW454.24 g/mol
LogP5.79
Rot. Bonds3

About methyl 6-bromo-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate

methyl 6-bromo-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate (PubChem CID 67384067) has the molecular formula C20H15BrF3NO3 and a molecular weight of 454.24 g/mol. Its IUPAC name is methyl 6-bromo-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
PubChem CID67384067
Molecular FormulaC20H15BrF3NO3
Molecular Weight454.24 g/mol
Exact Mass453.02
IUPAC Namemethyl 6-bromo-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
SMILESCOC(=O)c1c(C)c(-c2cccc(C(F)(F)F)c2)nc2cc(OC)c(Br)cc12
InChIInChI=1S/C20H15BrF3NO3/c1-10-17(19(26)28-3)13-8-14(21)16(27-2)9-15(13)25-18(10)11-5-4-6-12(7-11)20(22,23)24/h4-9H,1-3H3
InChIKeyYOXIXKFSSKXHGI-UHFFFAOYSA-N
XLogP5.79
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.24
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
methyl 7-chloro-3-methyl-6-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 67384097
6-chloro-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 67383887
methyl 3-methyl-7-propoxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 67384427
3-methyl-6-sulfo-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 87379849
methyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]benzoate
CID 134622903
methyl 2-bromo-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 66844262
methyl 2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 69039624
methyl 5-methoxy-3-methyl-2-phenylquinoline-4-carboxylate
CID 141038832
methyl 6-fluoro-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 133089907
methyl 5-chloro-6-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134635513

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
The IUPAC name of methyl 6-bromo-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate (CID 67384067) is methyl 6-bromo-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate.
What is the SMILES notation for methyl 6-bromo-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
The canonical SMILES for methyl 6-bromo-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate is COC(=O)c1c(C)c(-c2cccc(C(F)(F)F)c2)nc2cc(OC)c(Br)cc12.
What is the InChIKey of methyl 6-bromo-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
The InChIKey is YOXIXKFSSKXHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF3NO3/c1-10-17(19(26)28-3)13-8-14(21)16(27-2)9-15(13)25-18(10)11-5-4-6-12(7-11)20(22,23)24/h4-9H,1-3H3.
What are the key properties of methyl 6-bromo-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
methyl 6-bromo-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate has a molecular weight of 454.24 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 67384067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).