ethyl 6-[[2-[ethyl(methyl)amino]acetyl]amino]-2-(4-fluorophenyl)-5-phenyl-1-benzofuran-3-carboxylate

C28H27FN2O4 — CID 123364272

IUPACethyl 6-[[2-[ethyl(methyl)amino]acetyl]amino]-2-(4-fluorophenyl)-5-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)oc2cc(NC(=O)CN(C)CC)c(-c3ccccc3)cc12
InChIInChI=1S/C28H27FN2O4/c1-4-31(3)17-25(32)30-23-16-24-22(15-21(23)18-9-7-6-8-10-18)26(28(33)34-5-2)27(35-24)19-11-13-20(29)14-12-19/h6-16H,4-5,17H2,1-3H3,(H,30,32)
InChIKeyAEDDWVGCACDILO-UHFFFAOYSA-N
MW474.53 g/mol
LogP5.97
Rot. Bonds8

About ethyl 6-[[2-[ethyl(methyl)amino]acetyl]amino]-2-(4-fluorophenyl)-5-phenyl-1-benzofuran-3-carboxylate

ethyl 6-[[2-[ethyl(methyl)amino]acetyl]amino]-2-(4-fluorophenyl)-5-phenyl-1-benzofuran-3-carboxylate (PubChem CID 123364272) has the molecular formula C28H27FN2O4 and a molecular weight of 474.53 g/mol. Its IUPAC name is ethyl 6-[[2-[ethyl(methyl)amino]acetyl]amino]-2-(4-fluorophenyl)-5-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[2-[ethyl(methyl)amino]acetyl]amino]-2-(4-fluorophenyl)-5-phenyl-1-benzofuran-3-carboxylate
PubChem CID123364272
Molecular FormulaC28H27FN2O4
Molecular Weight474.53 g/mol
Exact Mass474.20
IUPAC Nameethyl 6-[[2-[ethyl(methyl)amino]acetyl]amino]-2-(4-fluorophenyl)-5-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)oc2cc(NC(=O)CN(C)CC)c(-c3ccccc3)cc12
InChIInChI=1S/C28H27FN2O4/c1-4-31(3)17-25(32)30-23-16-24-22(15-21(23)18-9-7-6-8-10-18)26(28(33)34-5-2)27(35-24)19-11-13-20(29)14-12-19/h6-16H,4-5,17H2,1-3H3,(H,30,32)
InChIKeyAEDDWVGCACDILO-UHFFFAOYSA-N
XLogP5.97
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxylate
CID 67394191
2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethylamino]-5-phenyl-1-benzofuran-3-carboxylic acid
CID 123970193
ethyl 6-carbamoyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 68683187
ethyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methylsulfonylmethylsulfonylamino)-1-benzofuran-3-carboxylate
CID 122573415
2-(4-fluorophenyl)-N-methyl-6-(5-methylhex-4-enylsulfonylamino)-5-phenyl-1-benzofuran-3-carboxamide
CID 71138955
ethyl 2-(4-fluorophenyl)-5-methyl-6-[methylsulfonyl(pent-4-enyl)amino]-1-benzofuran-3-carboxylate
CID 88981494
ethyl 2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
CID 59275762
2-(4-fluorophenyl)-N-methoxy-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53377980
6-(carbamoylamino)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773577
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(3-phenyl-1H-indol-5-yl)-1-benzofuran-3-carboxamide
CID 118341018
ethyl 6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate
CID 88981485
6-(4-cyanobutylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-phenyl-1-benzofuran-3-carboxamide
CID 71140160

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[2-[ethyl(methyl)amino]acetyl]amino]-2-(4-fluorophenyl)-5-phenyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 6-[[2-[ethyl(methyl)amino]acetyl]amino]-2-(4-fluorophenyl)-5-phenyl-1-benzofuran-3-carboxylate (CID 123364272) is ethyl 6-[[2-[ethyl(methyl)amino]acetyl]amino]-2-(4-fluorophenyl)-5-phenyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 6-[[2-[ethyl(methyl)amino]acetyl]amino]-2-(4-fluorophenyl)-5-phenyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 6-[[2-[ethyl(methyl)amino]acetyl]amino]-2-(4-fluorophenyl)-5-phenyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)oc2cc(NC(=O)CN(C)CC)c(-c3ccccc3)cc12.
What is the InChIKey of ethyl 6-[[2-[ethyl(methyl)amino]acetyl]amino]-2-(4-fluorophenyl)-5-phenyl-1-benzofuran-3-carboxylate?
The InChIKey is AEDDWVGCACDILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O4/c1-4-31(3)17-25(32)30-23-16-24-22(15-21(23)18-9-7-6-8-10-18)26(28(33)34-5-2)27(35-24)19-11-13-20(29)14-12-19/h6-16H,4-5,17H2,1-3H3,(H,30,32).
What are the key properties of ethyl 6-[[2-[ethyl(methyl)amino]acetyl]amino]-2-(4-fluorophenyl)-5-phenyl-1-benzofuran-3-carboxylate?
ethyl 6-[[2-[ethyl(methyl)amino]acetyl]amino]-2-(4-fluorophenyl)-5-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 474.53 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[2-[ethyl(methyl)amino]acetyl]amino]-2-(4-fluorophenyl)-5-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 123364272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).