[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C27H20F2N2O5 — CID 3399447

About [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 3399447) has the molecular formula C27H20F2N2O5 and a molecular weight of 490.46 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• PubChem CID: 3399447
• Molecular Formula: C27H20F2N2O5
• Molecular Weight: 490.46 g/mol
• Exact Mass: 490.13
• IUPAC Name: [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• SMILES: O=C(COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccco1)CC2)Nc1ccc(OC(F)F)cc1
• InChI: InChI=1S/C27H20F2N2O5/c28-27(29)36-18-10-8-17(9-11-18)30-23(32)15-35-26(33)24-20-5-1-2-6-22(20)31-25-16(7-12-21(24)25)14-19-4-3-13-34-19/h1-6,8-11,13-14,27H,7,12,15H2,(H,30,32)
• InChIKey: AFTYIQWEWZPXJS-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 90.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.46
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 3399447) is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is O=C(COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccco1)CC2)Nc1ccc(OC(F)F)cc1.

What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The InChIKey is AFTYIQWEWZPXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N2O5/c28-27(29)36-18-10-8-17(9-11-18)30-23(32)15-35-26(33)24-20-5-1-2-6-22(20)31-25-16(7-12-21(24)25)14-19-4-3-13-34-19/h1-6,8-11,13-14,27H,7,12,15H2,(H,30,32).

What are the key properties of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 490.46 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 3399447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).