ethyl 2-methyl-4-phenyl-6-(trifluoromethoxy)quinoline-3-carboxylate

C20H16F3NO3 — CID 2135923

IUPACethyl 2-methyl-4-phenyl-6-(trifluoromethoxy)quinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2ccc(OC(F)(F)F)cc2c1-c1ccccc1
InChIInChI=1S/C20H16F3NO3/c1-3-26-19(25)17-12(2)24-16-10-9-14(27-20(21,22)23)11-15(16)18(17)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3
InChIKeyXLAYFTRDTMJWRX-UHFFFAOYSA-N
MW375.35 g/mol
LogP5.29
Rot. Bonds4

About ethyl 2-methyl-4-phenyl-6-(trifluoromethoxy)quinoline-3-carboxylate

ethyl 2-methyl-4-phenyl-6-(trifluoromethoxy)quinoline-3-carboxylate (PubChem CID 2135923) has the molecular formula C20H16F3NO3 and a molecular weight of 375.35 g/mol. Its IUPAC name is ethyl 2-methyl-4-phenyl-6-(trifluoromethoxy)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-phenyl-6-(trifluoromethoxy)quinoline-3-carboxylate
PubChem CID2135923
Molecular FormulaC20H16F3NO3
Molecular Weight375.35 g/mol
Exact Mass375.11
IUPAC Nameethyl 2-methyl-4-phenyl-6-(trifluoromethoxy)quinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2ccc(OC(F)(F)F)cc2c1-c1ccccc1
InChIInChI=1S/C20H16F3NO3/c1-3-26-19(25)17-12(2)24-16-10-9-14(27-20(21,22)23)11-15(16)18(17)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3
InChIKeyXLAYFTRDTMJWRX-UHFFFAOYSA-N
XLogP5.29
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.35
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate
CID 629761
ethyl 4-(4-fluorophenyl)-2-methylquinoline-3-carboxylate
CID 11594733
3,4-diphenyl-6-(trifluoromethoxy)quinolin-2-amine
CID 102531409
ethyl 6,7-dimethoxy-4-(4-methoxyphenyl)-2-methylquinoline-3-carboxylate;N-ethylethanamine
CID 19032350
ethyl 2-chloro-4-phenylquinoline-3-carboxylate
CID 15669479
ethyl 2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxylate
CID 76852879
2,4-bis[4-(3-chlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]pentan-3-one
CID 150638011
ethyl 6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-phenylquinoline-3-carboxylate
CID 102393462
ethyl (E)-3-[2-methyl-6-(trifluoromethoxy)quinolin-4-yl]prop-2-enoate
CID 82580049
ethyl 2,2-difluoro-2-(6-methoxy-4-phenylquinolin-3-yl)acetate
CID 164677018
2-(3-methylphenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid
CID 4272780
2-[4-(3,4-dichlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]acetaldehyde
CID 87791790

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-phenyl-6-(trifluoromethoxy)quinoline-3-carboxylate?
The IUPAC name of ethyl 2-methyl-4-phenyl-6-(trifluoromethoxy)quinoline-3-carboxylate (CID 2135923) is ethyl 2-methyl-4-phenyl-6-(trifluoromethoxy)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-phenyl-6-(trifluoromethoxy)quinoline-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-phenyl-6-(trifluoromethoxy)quinoline-3-carboxylate is CCOC(=O)c1c(C)nc2ccc(OC(F)(F)F)cc2c1-c1ccccc1.
What is the InChIKey of ethyl 2-methyl-4-phenyl-6-(trifluoromethoxy)quinoline-3-carboxylate?
The InChIKey is XLAYFTRDTMJWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO3/c1-3-26-19(25)17-12(2)24-16-10-9-14(27-20(21,22)23)11-15(16)18(17)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-4-phenyl-6-(trifluoromethoxy)quinoline-3-carboxylate?
ethyl 2-methyl-4-phenyl-6-(trifluoromethoxy)quinoline-3-carboxylate has a molecular weight of 375.35 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-phenyl-6-(trifluoromethoxy)quinoline-3-carboxylate is sourced from PubChem (CID 2135923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).