ethyl 2-[N-[2-(2-phenoxyphenyl)acetyl]-3-(trifluoromethyl)anilino]acetate

C25H22F3NO4 — CID 54384926

IUPACethyl 2-[N-[2-(2-phenoxyphenyl)acetyl]-3-(trifluoromethyl)anilino]acetate
SMILESCCOC(=O)CN(C(=O)Cc1ccccc1Oc1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H22F3NO4/c1-2-32-24(31)17-29(20-11-8-10-19(16-20)25(26,27)28)23(30)15-18-9-6-7-14-22(18)33-21-12-4-3-5-13-21/h3-14,16H,2,15,17H2,1H3
InChIKeyVCNSZEZMMVYRPR-UHFFFAOYSA-N
MW457.45 g/mol
LogP5.64
Rot. Bonds8

About ethyl 2-[N-[2-(2-phenoxyphenyl)acetyl]-3-(trifluoromethyl)anilino]acetate

ethyl 2-[N-[2-(2-phenoxyphenyl)acetyl]-3-(trifluoromethyl)anilino]acetate (PubChem CID 54384926) has the molecular formula C25H22F3NO4 and a molecular weight of 457.45 g/mol. Its IUPAC name is ethyl 2-[N-[2-(2-phenoxyphenyl)acetyl]-3-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[N-[2-(2-phenoxyphenyl)acetyl]-3-(trifluoromethyl)anilino]acetate
PubChem CID54384926
Molecular FormulaC25H22F3NO4
Molecular Weight457.45 g/mol
Exact Mass457.15
IUPAC Nameethyl 2-[N-[2-(2-phenoxyphenyl)acetyl]-3-(trifluoromethyl)anilino]acetate
SMILESCCOC(=O)CN(C(=O)Cc1ccccc1Oc1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H22F3NO4/c1-2-32-24(31)17-29(20-11-8-10-19(16-20)25(26,27)28)23(30)15-18-9-6-7-14-22(18)33-21-12-4-3-5-13-21/h3-14,16H,2,15,17H2,1H3
InChIKeyVCNSZEZMMVYRPR-UHFFFAOYSA-N
XLogP5.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[N-[2-(2-phenoxyphenyl)acetyl]-3-(trifluoromethyl)anilino]acetate?
The IUPAC name of ethyl 2-[N-[2-(2-phenoxyphenyl)acetyl]-3-(trifluoromethyl)anilino]acetate (CID 54384926) is ethyl 2-[N-[2-(2-phenoxyphenyl)acetyl]-3-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for ethyl 2-[N-[2-(2-phenoxyphenyl)acetyl]-3-(trifluoromethyl)anilino]acetate?
The canonical SMILES for ethyl 2-[N-[2-(2-phenoxyphenyl)acetyl]-3-(trifluoromethyl)anilino]acetate is CCOC(=O)CN(C(=O)Cc1ccccc1Oc1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[N-[2-(2-phenoxyphenyl)acetyl]-3-(trifluoromethyl)anilino]acetate?
The InChIKey is VCNSZEZMMVYRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO4/c1-2-32-24(31)17-29(20-11-8-10-19(16-20)25(26,27)28)23(30)15-18-9-6-7-14-22(18)33-21-12-4-3-5-13-21/h3-14,16H,2,15,17H2,1H3.
What are the key properties of ethyl 2-[N-[2-(2-phenoxyphenyl)acetyl]-3-(trifluoromethyl)anilino]acetate?
ethyl 2-[N-[2-(2-phenoxyphenyl)acetyl]-3-(trifluoromethyl)anilino]acetate has a molecular weight of 457.45 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[N-[2-(2-phenoxyphenyl)acetyl]-3-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 54384926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).