[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate

C26H19F2N3O7 — CID 4988574

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate (PubChem CID 4988574) has the molecular formula C26H19F2N3O7 and a molecular weight of 523.45 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate
• PubChem CID: 4988574
• Molecular Formula: C26H19F2N3O7
• Molecular Weight: 523.45 g/mol
• Exact Mass: 523.12
• IUPAC Name: [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate
• SMILES: COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2ccccc12
• InChI: InChI=1S/C26H19F2N3O7/c1-36-23-12-16(31(34)35)8-11-21(23)30-24(32)14-37-25(33)19-13-22(29-20-5-3-2-4-18(19)20)15-6-9-17(10-7-15)38-26(27)28/h2-13,26H,14H2,1H3,(H,30,32)
• InChIKey: UQLGJKPUKUIIBU-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 129.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.45
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate?

The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate (CID 4988574) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate.

What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate?

The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate is COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2ccccc12.

What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate?

The InChIKey is UQLGJKPUKUIIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N3O7/c1-36-23-12-16(31(34)35)8-11-21(23)30-24(32)14-37-25(33)19-13-22(29-20-5-3-2-4-18(19)20)15-6-9-17(10-7-15)38-26(27)28/h2-13,26H,14H2,1H3,(H,30,32).

What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate?

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate has a molecular weight of 523.45 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 4988574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).