methyl 3-methyl-7-propoxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate

C22H20F3NO3 — CID 67384427

IUPACmethyl 3-methyl-7-propoxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
SMILESCCCOc1ccc2c(C(=O)OC)c(C)c(-c3cccc(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C22H20F3NO3/c1-4-10-29-16-8-9-17-18(12-16)26-20(13(2)19(17)21(27)28-3)14-6-5-7-15(11-14)22(23,24)25/h5-9,11-12H,4,10H2,1-3H3
InChIKeyVSXGWLJDIVRMNL-UHFFFAOYSA-N
MW403.40 g/mol
LogP5.80
Rot. Bonds5

About methyl 3-methyl-7-propoxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate

methyl 3-methyl-7-propoxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate (PubChem CID 67384427) has the molecular formula C22H20F3NO3 and a molecular weight of 403.40 g/mol. Its IUPAC name is methyl 3-methyl-7-propoxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-7-propoxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
PubChem CID67384427
Molecular FormulaC22H20F3NO3
Molecular Weight403.40 g/mol
Exact Mass403.14
IUPAC Namemethyl 3-methyl-7-propoxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
SMILESCCCOc1ccc2c(C(=O)OC)c(C)c(-c3cccc(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C22H20F3NO3/c1-4-10-29-16-8-9-17-18(12-16)26-20(13(2)19(17)21(27)28-3)14-6-5-7-15(11-14)22(23,24)25/h5-9,11-12H,4,10H2,1-3H3
InChIKeyVSXGWLJDIVRMNL-UHFFFAOYSA-N
XLogP5.80
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.40
LogP ≤ 55.80
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 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 6-fluoro-3-methyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 67383981
6-chloro-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 67383887
7-ethoxy-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 67383705
methyl 5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 131871458
3-methyl-6-sulfo-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 87379849
methyl 2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 69039624
methyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]benzoate
CID 134622903
N-butyl-6,7-dimethyl-3-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide
CID 71729449
methyl 5-chloro-6-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134635513

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-7-propoxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
The IUPAC name of methyl 3-methyl-7-propoxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate (CID 67384427) is methyl 3-methyl-7-propoxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate.
What is the SMILES notation for methyl 3-methyl-7-propoxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
The canonical SMILES for methyl 3-methyl-7-propoxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate is CCCOc1ccc2c(C(=O)OC)c(C)c(-c3cccc(C(F)(F)F)c3)nc2c1.
What is the InChIKey of methyl 3-methyl-7-propoxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
The InChIKey is VSXGWLJDIVRMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO3/c1-4-10-29-16-8-9-17-18(12-16)26-20(13(2)19(17)21(27)28-3)14-6-5-7-15(11-14)22(23,24)25/h5-9,11-12H,4,10H2,1-3H3.
What are the key properties of methyl 3-methyl-7-propoxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
methyl 3-methyl-7-propoxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate has a molecular weight of 403.40 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-7-propoxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 67384427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).