[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate

C24H21FN2O4 — CID 4795045

About [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate

[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate (PubChem CID 4795045) has the molecular formula C24H21FN2O4 and a molecular weight of 420.44 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate.

Molecular Properties

• Compound Name: [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate
• PubChem CID: 4795045
• Molecular Formula: C24H21FN2O4
• Molecular Weight: 420.44 g/mol
• Exact Mass: 420.15
• IUPAC Name: [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate
• SMILES: N#CCCN(C(=O)COC(=O)Cc1coc2cc3c(cc12)CCC3)c1ccccc1F
• InChI: InChI=1S/C24H21FN2O4/c25-20-7-1-2-8-21(20)27(10-4-9-26)23(28)15-31-24(29)13-18-14-30-22-12-17-6-3-5-16(17)11-19(18)22/h1-2,7-8,11-12,14H,3-6,10,13,15H2
• InChIKey: ADYUXPFNQGXTHY-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 83.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.44
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate?

The IUPAC name of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate (CID 4795045) is [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate.

What is the SMILES notation for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate?

The canonical SMILES for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate is N#CCCN(C(=O)COC(=O)Cc1coc2cc3c(cc12)CCC3)c1ccccc1F.

What is the InChIKey of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate?

The InChIKey is ADYUXPFNQGXTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O4/c25-20-7-1-2-8-21(20)27(10-4-9-26)23(28)15-31-24(29)13-18-14-30-22-12-17-6-3-5-16(17)11-19(18)22/h1-2,7-8,11-12,14H,3-6,10,13,15H2.

What are the key properties of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate?

[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate has a molecular weight of 420.44 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate is sourced from PubChem (CID 4795045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).