(7-methyl-2-oxochromen-4-yl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C31H23NO5 — CID 4532192

About (7-methyl-2-oxochromen-4-yl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

(7-methyl-2-oxochromen-4-yl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 4532192) has the molecular formula C31H23NO5 and a molecular weight of 489.53 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: (7-methyl-2-oxochromen-4-yl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• PubChem CID: 4532192
• Molecular Formula: C31H23NO5
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.16
• IUPAC Name: (7-methyl-2-oxochromen-4-yl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• SMILES: Cc1ccc2c(COC(=O)c3c4c(nc5ccccc35)C(=Cc3ccc(O)cc3)CC4)cc(=O)oc2c1
• InChI: InChI=1S/C31H23NO5/c1-18-6-12-23-21(16-28(34)37-27(23)14-18)17-36-31(35)29-24-4-2-3-5-26(24)32-30-20(9-13-25(29)30)15-19-7-10-22(33)11-8-19/h2-8,10-12,14-16,33H,9,13,17H2,1H3
• InChIKey: LJGBGIZLQATAEZ-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 89.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 4532192) is (7-methyl-2-oxochromen-4-yl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is Cc1ccc2c(COC(=O)c3c4c(nc5ccccc35)C(=Cc3ccc(O)cc3)CC4)cc(=O)oc2c1.

What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The InChIKey is LJGBGIZLQATAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23NO5/c1-18-6-12-23-21(16-28(34)37-27(23)14-18)17-36-31(35)29-24-4-2-3-5-26(24)32-30-20(9-13-25(29)30)15-19-7-10-22(33)11-8-19/h2-8,10-12,14-16,33H,9,13,17H2,1H3.

What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

(7-methyl-2-oxochromen-4-yl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 489.53 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7-methyl-2-oxochromen-4-yl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 4532192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).