ethyl 3-[2-(quinolin-8-ylcarbamoyl)-4-(trifluoromethyl)phenoxy]benzoate

C26H19F3N2O4 — CID 72793410

IUPACethyl 3-[2-(quinolin-8-ylcarbamoyl)-4-(trifluoromethyl)phenoxy]benzoate
SMILESCCOC(=O)c1cccc(Oc2ccc(C(F)(F)F)cc2C(=O)Nc2cccc3cccnc23)c1
InChIInChI=1S/C26H19F3N2O4/c1-2-34-25(33)17-7-3-9-19(14-17)35-22-12-11-18(26(27,28)29)15-20(22)24(32)31-21-10-4-6-16-8-5-13-30-23(16)21/h3-15H,2H2,1H3,(H,31,32)
InChIKeyYYDJDAFISLFZNV-UHFFFAOYSA-N
MW480.44 g/mol
LogP6.47
Rot. Bonds6

About ethyl 3-[2-(quinolin-8-ylcarbamoyl)-4-(trifluoromethyl)phenoxy]benzoate

ethyl 3-[2-(quinolin-8-ylcarbamoyl)-4-(trifluoromethyl)phenoxy]benzoate (PubChem CID 72793410) has the molecular formula C26H19F3N2O4 and a molecular weight of 480.44 g/mol. Its IUPAC name is ethyl 3-[2-(quinolin-8-ylcarbamoyl)-4-(trifluoromethyl)phenoxy]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-(quinolin-8-ylcarbamoyl)-4-(trifluoromethyl)phenoxy]benzoate
PubChem CID72793410
Molecular FormulaC26H19F3N2O4
Molecular Weight480.44 g/mol
Exact Mass480.13
IUPAC Nameethyl 3-[2-(quinolin-8-ylcarbamoyl)-4-(trifluoromethyl)phenoxy]benzoate
SMILESCCOC(=O)c1cccc(Oc2ccc(C(F)(F)F)cc2C(=O)Nc2cccc3cccnc23)c1
InChIInChI=1S/C26H19F3N2O4/c1-2-34-25(33)17-7-3-9-19(14-17)35-22-12-11-18(26(27,28)29)15-20(22)24(32)31-21-10-4-6-16-8-5-13-30-23(16)21/h3-15H,2H2,1H3,(H,31,32)
InChIKeyYYDJDAFISLFZNV-UHFFFAOYSA-N
XLogP6.47
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.44
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ibcasertib
CID 49779393
Methyl 3-{3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy}benzoate
CID 44472980
3-Methyl quinoline, 8b
CID 44472985
Biarylether amide quinoline, 4b
CID 44472992
2-(benzyloxy)-5-(2-fluoropyridin-4-yl)-N-(pyridin-3-yl)benzamide
CID 68107965
2-methoxy-N-quinolin-8-ylbenzamide
CID 836519
2-ethoxy-N-quinolin-8-ylbenzamide
CID 836546
N-(8-quinolinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 834644
N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide
CID 44511358
N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-4-nitro-3-(trifluoromethyl)benzamide
CID 44511359
2-{[(4-Fluorophenyl)methyl]oxy}-N-3-pyridinyl-5-(trifluoromethyl)benzamide
CID 67106997
5-Methyl-2-[(phenylmethyl)oxy]-N-3-pyridinylbenzamide
CID 67107177

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(quinolin-8-ylcarbamoyl)-4-(trifluoromethyl)phenoxy]benzoate?
The IUPAC name of ethyl 3-[2-(quinolin-8-ylcarbamoyl)-4-(trifluoromethyl)phenoxy]benzoate (CID 72793410) is ethyl 3-[2-(quinolin-8-ylcarbamoyl)-4-(trifluoromethyl)phenoxy]benzoate.
What is the SMILES notation for ethyl 3-[2-(quinolin-8-ylcarbamoyl)-4-(trifluoromethyl)phenoxy]benzoate?
The canonical SMILES for ethyl 3-[2-(quinolin-8-ylcarbamoyl)-4-(trifluoromethyl)phenoxy]benzoate is CCOC(=O)c1cccc(Oc2ccc(C(F)(F)F)cc2C(=O)Nc2cccc3cccnc23)c1.
What is the InChIKey of ethyl 3-[2-(quinolin-8-ylcarbamoyl)-4-(trifluoromethyl)phenoxy]benzoate?
The InChIKey is YYDJDAFISLFZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N2O4/c1-2-34-25(33)17-7-3-9-19(14-17)35-22-12-11-18(26(27,28)29)15-20(22)24(32)31-21-10-4-6-16-8-5-13-30-23(16)21/h3-15H,2H2,1H3,(H,31,32).
What are the key properties of ethyl 3-[2-(quinolin-8-ylcarbamoyl)-4-(trifluoromethyl)phenoxy]benzoate?
ethyl 3-[2-(quinolin-8-ylcarbamoyl)-4-(trifluoromethyl)phenoxy]benzoate has a molecular weight of 480.44 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(quinolin-8-ylcarbamoyl)-4-(trifluoromethyl)phenoxy]benzoate is sourced from PubChem (CID 72793410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).