[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate

C27H23N3O6 — CID 5024169

About [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate (PubChem CID 5024169) has the molecular formula C27H23N3O6 and a molecular weight of 485.50 g/mol. Its IUPAC name is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
• PubChem CID: 5024169
• Molecular Formula: C27H23N3O6
• Molecular Weight: 485.50 g/mol
• Exact Mass: 485.16
• IUPAC Name: [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
• SMILES: COc1cc(NC(=O)COC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)c(C)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H23N3O6/c1-16-13-22(30(33)34)23(35-3)14-21(16)28-24(31)15-36-27(32)25-17(2)26(18-9-5-4-6-10-18)29-20-12-8-7-11-19(20)25/h4-14H,15H2,1-3H3,(H,28,31)
• InChIKey: JYERAOAUXZFYFN-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 120.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.50
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate?

The IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate (CID 5024169) is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate.

What is the SMILES notation for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate?

The canonical SMILES for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate is COc1cc(NC(=O)COC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)c(C)cc1[N+](=O)[O-].

What is the InChIKey of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate?

The InChIKey is JYERAOAUXZFYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O6/c1-16-13-22(30(33)34)23(35-3)14-21(16)28-24(31)15-36-27(32)25-17(2)26(18-9-5-4-6-10-18)29-20-12-8-7-11-19(20)25/h4-14H,15H2,1-3H3,(H,28,31).

What are the key properties of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate?

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate has a molecular weight of 485.50 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 5024169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).