[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] (2R,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate

C32H26F2N2O5 — CID 98419323

About [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] (2R,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate

[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] (2R,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 98419323) has the molecular formula C32H26F2N2O5 and a molecular weight of 556.57 g/mol. Its IUPAC name is [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] (2R,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

• Compound Name: [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] (2R,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
• PubChem CID: 98419323
• Molecular Formula: C32H26F2N2O5
• Molecular Weight: 556.57 g/mol
• Exact Mass: 556.18
• IUPAC Name: [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] (2R,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
• SMILES: C[C@@H]1C/C(=C/c2ccccc2)c2nc3ccccc3c(C(=O)OCC(=O)NC(=O)c3ccc(OC(F)F)cc3)c2C1
• InChI: InChI=1S/C32H26F2N2O5/c1-19-15-22(17-20-7-3-2-4-8-20)29-25(16-19)28(24-9-5-6-10-26(24)35-29)31(39)40-18-27(37)36-30(38)21-11-13-23(14-12-21)41-32(33)34/h2-14,17,19,32H,15-16,18H2,1H3,(H,36,37,38)/b22-17-/t19-/m1/s1
• InChIKey: FZGNSUXAMWYJNF-YQPBSLOJSA-N
• XLogP: 6.07
• TPSA: 94.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.57
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] (2R,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?

The IUPAC name of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] (2R,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate (CID 98419323) is [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] (2R,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate.

What is the SMILES notation for [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] (2R,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?

The canonical SMILES for [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] (2R,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate is C[C@@H]1C/C(=C/c2ccccc2)c2nc3ccccc3c(C(=O)OCC(=O)NC(=O)c3ccc(OC(F)F)cc3)c2C1.

What is the InChIKey of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] (2R,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?

The InChIKey is FZGNSUXAMWYJNF-YQPBSLOJSA-N. The full InChI is InChI=1S/C32H26F2N2O5/c1-19-15-22(17-20-7-3-2-4-8-20)29-25(16-19)28(24-9-5-6-10-26(24)35-29)31(39)40-18-27(37)36-30(38)21-11-13-23(14-12-21)41-32(33)34/h2-14,17,19,32H,15-16,18H2,1H3,(H,36,37,38)/b22-17-/t19-/m1/s1.

What are the key properties of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] (2R,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?

[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] (2R,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 556.57 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] (2R,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 98419323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).