[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate

C25H20F3NO5 — CID 2432236

IUPAC[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H20F3NO5/c1-2-33-23(31)17-9-13-19(14-10-17)29-22(30)15-34-24(32)21-6-4-3-5-20(21)16-7-11-18(12-8-16)25(26,27)28/h3-14H,2,15H2,1H3,(H,29,30)
InChIKeyUKPKYYGVBCOHCF-UHFFFAOYSA-N
MW471.43 g/mol
LogP5.34
Rot. Bonds7

About [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate

[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 2432236) has the molecular formula C25H20F3NO5 and a molecular weight of 471.43 g/mol. Its IUPAC name is [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Name[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID2432236
Molecular FormulaC25H20F3NO5
Molecular Weight471.43 g/mol
Exact Mass471.13
IUPAC Name[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H20F3NO5/c1-2-33-23(31)17-9-13-19(14-10-17)29-22(30)15-34-24(32)21-6-4-3-5-20(21)16-7-11-18(12-8-16)25(26,27)28/h3-14H,2,15H2,1H3,(H,29,30)
InChIKeyUKPKYYGVBCOHCF-UHFFFAOYSA-N
XLogP5.34
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.43
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2441220
[2-(4-nitroanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 5080642
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxybenzoate
CID 7485742
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 42967790
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 9009486
[2-(2-methoxyanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2406143
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 42964864
ethyl 2-(4-methoxycarbonylphenyl)benzoate
CID 170872162
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] naphthalene-1-carboxylate
CID 2344876
[2-(4-acetamidoanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229255
[2-(2-acetylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 2406749
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(methoxymethyl)benzoate
CID 7588473

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate (CID 2432236) is [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate is CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is UKPKYYGVBCOHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO5/c1-2-33-23(31)17-9-13-19(14-10-17)29-22(30)15-34-24(32)21-6-4-3-5-20(21)16-7-11-18(12-8-16)25(26,27)28/h3-14H,2,15H2,1H3,(H,29,30).
What are the key properties of [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 471.43 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 2432236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).