(3-nitrophenyl)methyl (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C28H22N2O5 — CID 6531054

About (3-nitrophenyl)methyl (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

(3-nitrophenyl)methyl (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 6531054) has the molecular formula C28H22N2O5 and a molecular weight of 466.49 g/mol. Its IUPAC name is (3-nitrophenyl)methyl (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: (3-nitrophenyl)methyl (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• PubChem CID: 6531054
• Molecular Formula: C28H22N2O5
• Molecular Weight: 466.49 g/mol
• Exact Mass: 466.15
• IUPAC Name: (3-nitrophenyl)methyl (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• SMILES: COc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCc2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C28H22N2O5/c1-34-22-12-9-18(10-13-22)15-20-11-14-24-26(23-7-2-3-8-25(23)29-27(20)24)28(31)35-17-19-5-4-6-21(16-19)30(32)33/h2-10,12-13,15-16H,11,14,17H2,1H3/b20-15+
• InChIKey: TWKCKOZBPSOCMY-HMMYKYKNSA-N
• XLogP: 6.00
• TPSA: 91.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.49
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (3-nitrophenyl)methyl (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The IUPAC name of (3-nitrophenyl)methyl (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 6531054) is (3-nitrophenyl)methyl (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

What is the SMILES notation for (3-nitrophenyl)methyl (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The canonical SMILES for (3-nitrophenyl)methyl (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is COc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCc2cccc([N+](=O)[O-])c2)cc1.

What is the InChIKey of (3-nitrophenyl)methyl (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The InChIKey is TWKCKOZBPSOCMY-HMMYKYKNSA-N. The full InChI is InChI=1S/C28H22N2O5/c1-34-22-12-9-18(10-13-22)15-20-11-14-24-26(23-7-2-3-8-25(23)29-27(20)24)28(31)35-17-19-5-4-6-21(16-19)30(32)33/h2-10,12-13,15-16H,11,14,17H2,1H3/b20-15+.

What are the key properties of (3-nitrophenyl)methyl (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

(3-nitrophenyl)methyl (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 466.49 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-nitrophenyl)methyl (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 6531054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).