[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate

C29H27N3O9 — CID 23932754

About [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate (PubChem CID 23932754) has the molecular formula C29H27N3O9 and a molecular weight of 561.55 g/mol. Its IUPAC name is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
• PubChem CID: 23932754
• Molecular Formula: C29H27N3O9
• Molecular Weight: 561.55 g/mol
• Exact Mass: 561.17
• IUPAC Name: [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
• SMILES: COc1cc(NC(=O)COC(=O)c2cc(-c3cc(OC)c(OC)c(OC)c3)nc3ccccc23)c(C)cc1[N+](=O)[O-]
• InChI: InChI=1S/C29H27N3O9/c1-16-10-23(32(35)36)24(37-2)14-21(16)31-27(33)15-41-29(34)19-13-22(30-20-9-7-6-8-18(19)20)17-11-25(38-3)28(40-5)26(12-17)39-4/h6-14H,15H2,1-5H3,(H,31,33)
• InChIKey: HDUQGTISVXRVHD-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 148.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.55
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate?

The IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate (CID 23932754) is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate.

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

The canonical SMILES for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate is COc1cc(NC(=O)COC(=O)c2cc(-c3cc(OC)c(OC)c(OC)c3)nc3ccccc23)c(C)cc1[N+](=O)[O-].

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

The InChIKey is HDUQGTISVXRVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O9/c1-16-10-23(32(35)36)24(37-2)14-21(16)31-27(33)15-41-29(34)19-13-22(30-20-9-7-6-8-18(19)20)17-11-25(38-3)28(40-5)26(12-17)39-4/h6-14H,15H2,1-5H3,(H,31,33).

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

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate has a molecular weight of 561.55 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 23932754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).