[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (4E)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

C28H22F2N2O5 — CID 6082902

About [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (4E)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (4E)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 6082902) has the molecular formula C28H22F2N2O5 and a molecular weight of 504.49 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (4E)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

• Compound Name: [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (4E)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
• PubChem CID: 6082902
• Molecular Formula: C28H22F2N2O5
• Molecular Weight: 504.49 g/mol
• Exact Mass: 504.15
• IUPAC Name: [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (4E)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
• SMILES: O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CCC2)Nc1ccc(OC(F)F)cc1
• InChI: InChI=1S/C28H22F2N2O5/c29-28(30)37-19-12-10-18(11-13-19)31-24(33)16-36-27(34)25-21-7-1-2-9-23(21)32-26-17(5-3-8-22(25)26)15-20-6-4-14-35-20/h1-2,4,6-7,9-15,28H,3,5,8,16H2,(H,31,33)/b17-15+
• InChIKey: CHLQDAXFDHWFTG-BMRADRMJSA-N
• XLogP: 6.10
• TPSA: 90.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.49
LogP ≤ 5	6.10
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] (4E)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (4E)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (CID 6082902) is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (4E)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (4E)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (4E)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CCC2)Nc1ccc(OC(F)F)cc1.

What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (4E)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The InChIKey is CHLQDAXFDHWFTG-BMRADRMJSA-N. The full InChI is InChI=1S/C28H22F2N2O5/c29-28(30)37-19-12-10-18(11-13-19)31-24(33)16-36-27(34)25-21-7-1-2-9-23(21)32-26-17(5-3-8-22(25)26)15-20-6-4-14-35-20/h1-2,4,6-7,9-15,28H,3,5,8,16H2,(H,31,33)/b17-15+.

What are the key properties of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (4E)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (4E)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 504.49 g/mol, XLogP of 6.10, 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] (4E)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 6082902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).