ethyl 3-[[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]methyl]-1-benzofuran-2-carboxylate

C23H23F3N2O4 — CID 4849164

IUPACethyl 3-[[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]methyl]-1-benzofuran-2-carboxylate
SMILESCCCN(CC(=O)Nc1ccc(F)c(F)c1F)Cc1c(C(=O)OCC)oc2ccccc12
InChIInChI=1S/C23H23F3N2O4/c1-3-11-28(13-19(29)27-17-10-9-16(24)20(25)21(17)26)12-15-14-7-5-6-8-18(14)32-22(15)23(30)31-4-2/h5-10H,3-4,11-13H2,1-2H3,(H,27,29)
InChIKeyAPINOSASRKQDLX-UHFFFAOYSA-N
MW448.44 g/mol
LogP4.88
Rot. Bonds9

About ethyl 3-[[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]methyl]-1-benzofuran-2-carboxylate

ethyl 3-[[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]methyl]-1-benzofuran-2-carboxylate (PubChem CID 4849164) has the molecular formula C23H23F3N2O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is ethyl 3-[[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]methyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]methyl]-1-benzofuran-2-carboxylate
PubChem CID4849164
Molecular FormulaC23H23F3N2O4
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Nameethyl 3-[[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]methyl]-1-benzofuran-2-carboxylate
SMILESCCCN(CC(=O)Nc1ccc(F)c(F)c1F)Cc1c(C(=O)OCC)oc2ccccc12
InChIInChI=1S/C23H23F3N2O4/c1-3-11-28(13-19(29)27-17-10-9-16(24)20(25)21(17)26)12-15-14-7-5-6-8-18(14)32-22(15)23(30)31-4-2/h5-10H,3-4,11-13H2,1-2H3,(H,27,29)
InChIKeyAPINOSASRKQDLX-UHFFFAOYSA-N
XLogP4.88
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze ethyl 3-[[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]methyl]-1-benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]methyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]methyl]-1-benzofuran-2-carboxylate (CID 4849164) is ethyl 3-[[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]methyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]methyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]methyl]-1-benzofuran-2-carboxylate is CCCN(CC(=O)Nc1ccc(F)c(F)c1F)Cc1c(C(=O)OCC)oc2ccccc12.
What is the InChIKey of ethyl 3-[[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]methyl]-1-benzofuran-2-carboxylate?
The InChIKey is APINOSASRKQDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O4/c1-3-11-28(13-19(29)27-17-10-9-16(24)20(25)21(17)26)12-15-14-7-5-6-8-18(14)32-22(15)23(30)31-4-2/h5-10H,3-4,11-13H2,1-2H3,(H,27,29).
What are the key properties of ethyl 3-[[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]methyl]-1-benzofuran-2-carboxylate?
ethyl 3-[[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]methyl]-1-benzofuran-2-carboxylate has a molecular weight of 448.44 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]methyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 4849164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).