[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3E)-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C34H24ClN3O6 — CID 6536360

About [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3E)-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3E)-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 6536360) has the molecular formula C34H24ClN3O6 and a molecular weight of 606.03 g/mol. Its IUPAC name is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3E)-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3E)-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• PubChem CID: 6536360
• Molecular Formula: C34H24ClN3O6
• Molecular Weight: 606.03 g/mol
• Exact Mass: 605.14
• IUPAC Name: [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3E)-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• SMILES: O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccc(Oc3ccccc3)c1)CC2)Nc1cc([N+](=O)[O-])ccc1Cl
• InChI: InChI=1S/C34H24ClN3O6/c35-28-16-14-23(38(41)42)19-30(28)36-31(39)20-43-34(40)32-26-11-4-5-12-29(26)37-33-22(13-15-27(32)33)17-21-7-6-10-25(18-21)44-24-8-2-1-3-9-24/h1-12,14,16-19H,13,15,20H2,(H,36,39)/b22-17+
• InChIKey: JXAJXBRFCOQPRV-OQKWZONESA-N
• XLogP: 7.87
• TPSA: 120.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.03
LogP ≤ 5	7.87
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-(2-chloro-5-nitroanilino)-2-oxoethyl] (3E)-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3E)-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 6536360) is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3E)-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

What is the SMILES notation for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3E)-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The canonical SMILES for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3E)-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccc(Oc3ccccc3)c1)CC2)Nc1cc([N+](=O)[O-])ccc1Cl.

What is the InChIKey of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3E)-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The InChIKey is JXAJXBRFCOQPRV-OQKWZONESA-N. The full InChI is InChI=1S/C34H24ClN3O6/c35-28-16-14-23(38(41)42)19-30(28)36-31(39)20-43-34(40)32-26-11-4-5-12-29(26)37-33-22(13-15-27(32)33)17-21-7-6-10-25(18-21)44-24-8-2-1-3-9-24/h1-12,14,16-19H,13,15,20H2,(H,36,39)/b22-17+.

What are the key properties of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3E)-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3E)-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 606.03 g/mol, XLogP of 7.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3E)-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 6536360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).