2-(4-methylphenoxy)ethyl 3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C31H29NO5 — CID 3367571

About 2-(4-methylphenoxy)ethyl 3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

2-(4-methylphenoxy)ethyl 3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 3367571) has the molecular formula C31H29NO5 and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-(4-methylphenoxy)ethyl 3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: 2-(4-methylphenoxy)ethyl 3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• PubChem CID: 3367571
• Molecular Formula: C31H29NO5
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.20
• IUPAC Name: 2-(4-methylphenoxy)ethyl 3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• SMILES: COc1ccc(C=C2CCc3c2nc2ccccc2c3C(=O)OCCOc2ccc(C)cc2)cc1OC
• InChI: InChI=1S/C31H29NO5/c1-20-8-12-23(13-9-20)36-16-17-37-31(33)29-24-6-4-5-7-26(24)32-30-22(11-14-25(29)30)18-21-10-15-27(34-2)28(19-21)35-3/h4-10,12-13,15,18-19H,11,14,16-17H2,1-3H3
• InChIKey: KJIOQGFDUYQXEI-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 66.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)ethyl 3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The IUPAC name of 2-(4-methylphenoxy)ethyl 3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 3367571) is 2-(4-methylphenoxy)ethyl 3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

What is the SMILES notation for 2-(4-methylphenoxy)ethyl 3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The canonical SMILES for 2-(4-methylphenoxy)ethyl 3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is COc1ccc(C=C2CCc3c2nc2ccccc2c3C(=O)OCCOc2ccc(C)cc2)cc1OC.

What is the InChIKey of 2-(4-methylphenoxy)ethyl 3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The InChIKey is KJIOQGFDUYQXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO5/c1-20-8-12-23(13-9-20)36-16-17-37-31(33)29-24-6-4-5-7-26(24)32-30-22(11-14-25(29)30)18-21-10-15-27(34-2)28(19-21)35-3/h4-10,12-13,15,18-19H,11,14,16-17H2,1-3H3.

What are the key properties of 2-(4-methylphenoxy)ethyl 3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

2-(4-methylphenoxy)ethyl 3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylphenoxy)ethyl 3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 3367571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).