ethyl 3-[2-(2-methylphenyl)-6-(trifluoromethyl)quinolin-1-yl]benzoate

C26H20F3NO2 — CID 89043086

IUPACethyl 3-[2-(2-methylphenyl)-6-(trifluoromethyl)quinolin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(c3ccccc3C)=C=Cc3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C26H20F3NO2/c1-3-32-25(31)19-8-6-9-21(16-19)30-23-14-12-20(26(27,28)29)15-18(23)11-13-24(30)22-10-5-4-7-17(22)2/h4-12,14-16H,3H2,1-2H3
InChIKeyODAZYQDVWXUYCV-UHFFFAOYSA-N
MW435.45 g/mol
LogP7.00
Rot. Bonds4

About ethyl 3-[2-(2-methylphenyl)-6-(trifluoromethyl)quinolin-1-yl]benzoate

ethyl 3-[2-(2-methylphenyl)-6-(trifluoromethyl)quinolin-1-yl]benzoate (PubChem CID 89043086) has the molecular formula C26H20F3NO2 and a molecular weight of 435.45 g/mol. Its IUPAC name is ethyl 3-[2-(2-methylphenyl)-6-(trifluoromethyl)quinolin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-(2-methylphenyl)-6-(trifluoromethyl)quinolin-1-yl]benzoate
PubChem CID89043086
Molecular FormulaC26H20F3NO2
Molecular Weight435.45 g/mol
Exact Mass435.14
IUPAC Nameethyl 3-[2-(2-methylphenyl)-6-(trifluoromethyl)quinolin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(c3ccccc3C)=C=Cc3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C26H20F3NO2/c1-3-32-25(31)19-8-6-9-21(16-19)30-23-14-12-20(26(27,28)29)15-18(23)11-13-24(30)22-10-5-4-7-17(22)2/h4-12,14-16H,3H2,1-2H3
InChIKeyODAZYQDVWXUYCV-UHFFFAOYSA-N
XLogP7.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.45
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl 7-methyl-2-phenyl-4-[(E)-2-phenylethenyl]-1,4-dihydroquinoline-3,6-dicarboxylate
CID 44354206
2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethyl benzoate
CID 44529169
ethyl 4-[(Z)-[1-(2,4-dimethylphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]benzoate
CID 137636597
Methyl 2-(diphenylcarbamoyl)benzoate
CID 785922
N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-(trifluoromethyl)benzamide
CID 71521743
[(E)-3-phenylprop-2-enyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 122196515
Ethyl 3-[(5-aminonaphthalen-1-yl)amino]benzoate
CID 155531213
Ethyl 3-(naphthalen-1-ylamino)benzoate
CID 155541989
Ethyl 4'-(dimethylamino)-[1,1'-biphenyl]-3-carboxylate
CID 19430206
[2-(3,4-Dimethylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2491181
Methyl 3-[(3-phenylbenzoyl)amino]benzoate
CID 71455734
(E)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 71520481

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2-methylphenyl)-6-(trifluoromethyl)quinolin-1-yl]benzoate?
The IUPAC name of ethyl 3-[2-(2-methylphenyl)-6-(trifluoromethyl)quinolin-1-yl]benzoate (CID 89043086) is ethyl 3-[2-(2-methylphenyl)-6-(trifluoromethyl)quinolin-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[2-(2-methylphenyl)-6-(trifluoromethyl)quinolin-1-yl]benzoate?
The canonical SMILES for ethyl 3-[2-(2-methylphenyl)-6-(trifluoromethyl)quinolin-1-yl]benzoate is CCOC(=O)c1cccc(N2C(c3ccccc3C)=C=Cc3cc(C(F)(F)F)ccc32)c1.
What is the InChIKey of ethyl 3-[2-(2-methylphenyl)-6-(trifluoromethyl)quinolin-1-yl]benzoate?
The InChIKey is ODAZYQDVWXUYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO2/c1-3-32-25(31)19-8-6-9-21(16-19)30-23-14-12-20(26(27,28)29)15-18(23)11-13-24(30)22-10-5-4-7-17(22)2/h4-12,14-16H,3H2,1-2H3.
What are the key properties of ethyl 3-[2-(2-methylphenyl)-6-(trifluoromethyl)quinolin-1-yl]benzoate?
ethyl 3-[2-(2-methylphenyl)-6-(trifluoromethyl)quinolin-1-yl]benzoate has a molecular weight of 435.45 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2-methylphenyl)-6-(trifluoromethyl)quinolin-1-yl]benzoate is sourced from PubChem (CID 89043086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).