methyl 6-fluoro-3-methyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate

C22H19F4NO3 — CID 67383981

IUPACmethyl 6-fluoro-3-methyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
SMILESCOC(=O)c1c(C)c(-c2cccc(C(F)(F)F)c2)nc2cc(OC(C)C)c(F)cc12
InChIInChI=1S/C22H19F4NO3/c1-11(2)30-18-10-17-15(9-16(18)23)19(21(28)29-4)12(3)20(27-17)13-6-5-7-14(8-13)22(24,25)26/h5-11H,1-4H3
InChIKeyGJULCVUVJGECBH-UHFFFAOYSA-N
MW421.39 g/mol
LogP5.94
Rot. Bonds4

About methyl 6-fluoro-3-methyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate

methyl 6-fluoro-3-methyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate (PubChem CID 67383981) has the molecular formula C22H19F4NO3 and a molecular weight of 421.39 g/mol. Its IUPAC name is methyl 6-fluoro-3-methyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-3-methyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
PubChem CID67383981
Molecular FormulaC22H19F4NO3
Molecular Weight421.39 g/mol
Exact Mass421.13
IUPAC Namemethyl 6-fluoro-3-methyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
SMILESCOC(=O)c1c(C)c(-c2cccc(C(F)(F)F)c2)nc2cc(OC(C)C)c(F)cc12
InChIInChI=1S/C22H19F4NO3/c1-11(2)30-18-10-17-15(9-16(18)23)19(21(28)29-4)12(3)20(27-17)13-6-5-7-14(8-13)22(24,25)26/h5-11H,1-4H3
InChIKeyGJULCVUVJGECBH-UHFFFAOYSA-N
XLogP5.94
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.39
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 7-chloro-3-methyl-6-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 67384097
methyl 6-bromo-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 67384067
methyl 3,6-dimethyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 71203264
methyl 3-methyl-7-propoxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 67384427
6-chloro-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 67383887
3-methyl-6-sulfo-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 87379849
methyl 5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 131871458
methyl 2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 69039624
methyl 7-chloro-6-fluoro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 67383576
methyl 2,3,5,6-tetrafluoro-4-[3-(trifluoromethyl)phenyl]benzoate
CID 118820898
methyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]benzoate
CID 134622903
methyl 6-fluoro-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 133089907

Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-3-methyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
The IUPAC name of methyl 6-fluoro-3-methyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate (CID 67383981) is methyl 6-fluoro-3-methyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate.
What is the SMILES notation for methyl 6-fluoro-3-methyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
The canonical SMILES for methyl 6-fluoro-3-methyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate is COC(=O)c1c(C)c(-c2cccc(C(F)(F)F)c2)nc2cc(OC(C)C)c(F)cc12.
What is the InChIKey of methyl 6-fluoro-3-methyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
The InChIKey is GJULCVUVJGECBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4NO3/c1-11(2)30-18-10-17-15(9-16(18)23)19(21(28)29-4)12(3)20(27-17)13-6-5-7-14(8-13)22(24,25)26/h5-11H,1-4H3.
What are the key properties of methyl 6-fluoro-3-methyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
methyl 6-fluoro-3-methyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate has a molecular weight of 421.39 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-3-methyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 67383981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).