[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3Z)-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C35H27N3O7 — CID 98408782

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

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3Z)-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 98408782) has the molecular formula C35H27N3O7 and a molecular weight of 601.62 g/mol. Its IUPAC name is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3Z)-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3Z)-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• PubChem CID: 98408782
• Molecular Formula: C35H27N3O7
• Molecular Weight: 601.62 g/mol
• Exact Mass: 601.18
• IUPAC Name: [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3Z)-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• SMILES: COc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2cccc(Oc4ccccc4)c2)CC3)c([N+](=O)[O-])c1
• InChI: InChI=1S/C35H27N3O7/c1-43-25-15-17-30(31(20-25)38(41)42)36-32(39)21-44-35(40)33-27-12-5-6-13-29(27)37-34-23(14-16-28(33)34)18-22-8-7-11-26(19-22)45-24-9-3-2-4-10-24/h2-13,15,17-20H,14,16,21H2,1H3,(H,36,39)/b23-18-
• InChIKey: ADLYPUIDXPFZJO-NKFKGCMQSA-N
• XLogP: 7.23
• TPSA: 129.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.62
LogP ≤ 5	7.23
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-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3Z)-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3Z)-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 98408782) is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3Z)-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

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

The canonical SMILES for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3Z)-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is COc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2cccc(Oc4ccccc4)c2)CC3)c([N+](=O)[O-])c1.

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

The InChIKey is ADLYPUIDXPFZJO-NKFKGCMQSA-N. The full InChI is InChI=1S/C35H27N3O7/c1-43-25-15-17-30(31(20-25)38(41)42)36-32(39)21-44-35(40)33-27-12-5-6-13-29(27)37-34-23(14-16-28(33)34)18-22-8-7-11-26(19-22)45-24-9-3-2-4-10-24/h2-13,15,17-20H,14,16,21H2,1H3,(H,36,39)/b23-18-.

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

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3Z)-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 601.62 g/mol, XLogP of 7.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3Z)-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 98408782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).