[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (3Z)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C31H26ClN3O8 — CID 84582762

About [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (3Z)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (3Z)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 84582762) has the molecular formula C31H26ClN3O8 and a molecular weight of 604.02 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (3Z)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (3Z)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• PubChem CID: 84582762
• Molecular Formula: C31H26ClN3O8
• Molecular Weight: 604.02 g/mol
• Exact Mass: 603.14
• IUPAC Name: [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (3Z)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• SMILES: COc1cc(/C=C2/CCc3c2nc2ccccc2c3C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc(OC)c1OC
• InChI: InChI=1S/C31H26ClN3O8/c1-40-25-13-17(14-26(41-2)30(25)42-3)12-18-8-10-21-28(20-6-4-5-7-23(20)34-29(18)21)31(37)43-16-27(36)33-24-11-9-19(35(38)39)15-22(24)32/h4-7,9,11-15H,8,10,16H2,1-3H3,(H,33,36)/b18-12-
• InChIKey: AMLPLOGRYUKLMU-PDGQHHTCSA-N
• XLogP: 6.10
• TPSA: 139.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.02
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-4-nitroanilino)-2-oxoethyl] (3Z)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (3Z)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 84582762) is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (3Z)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (3Z)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (3Z)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is COc1cc(/C=C2/CCc3c2nc2ccccc2c3C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc(OC)c1OC.

What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (3Z)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The InChIKey is AMLPLOGRYUKLMU-PDGQHHTCSA-N. The full InChI is InChI=1S/C31H26ClN3O8/c1-40-25-13-17(14-26(41-2)30(25)42-3)12-18-8-10-21-28(20-6-4-5-7-23(20)34-29(18)21)31(37)43-16-27(36)33-24-11-9-19(35(38)39)15-22(24)32/h4-7,9,11-15H,8,10,16H2,1-3H3,(H,33,36)/b18-12-.

What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (3Z)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (3Z)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 604.02 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (3Z)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 84582762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).