2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]-5-phenylmethoxyindene-1,3-dione

C34H31NO6 — CID 67637368

About 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]-5-phenylmethoxyindene-1,3-dione

2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]-5-phenylmethoxyindene-1,3-dione (PubChem CID 67637368) has the molecular formula C34H31NO6 and a molecular weight of 549.62 g/mol. Its IUPAC name is 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]-5-phenylmethoxyindene-1,3-dione.

Molecular Properties

• Compound Name: 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]-5-phenylmethoxyindene-1,3-dione
• PubChem CID: 67637368
• Molecular Formula: C34H31NO6
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.22
• IUPAC Name: 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]-5-phenylmethoxyindene-1,3-dione
• SMILES: COc1ccc(C2(Cc3cc[n+]([O-])cc3)C(=O)c3ccc(OCc4ccccc4)cc3C2=O)cc1OC1CCCC1
• InChI: InChI=1S/C34H31NO6/c1-39-30-14-11-25(19-31(30)41-26-9-5-6-10-26)34(21-23-15-17-35(38)18-16-23)32(36)28-13-12-27(20-29(28)33(34)37)40-22-24-7-3-2-4-8-24/h2-4,7-8,11-20,26H,5-6,9-10,21-22H2,1H3
• InChIKey: WZEISDJXJLPNHR-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 88.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]-5-phenylmethoxyindene-1,3-dione?

The IUPAC name of 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]-5-phenylmethoxyindene-1,3-dione (CID 67637368) is 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]-5-phenylmethoxyindene-1,3-dione.

What is the SMILES notation for 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]-5-phenylmethoxyindene-1,3-dione?

The canonical SMILES for 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]-5-phenylmethoxyindene-1,3-dione is COc1ccc(C2(Cc3cc[n+]([O-])cc3)C(=O)c3ccc(OCc4ccccc4)cc3C2=O)cc1OC1CCCC1.

What is the InChIKey of 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]-5-phenylmethoxyindene-1,3-dione?

The InChIKey is WZEISDJXJLPNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31NO6/c1-39-30-14-11-25(19-31(30)41-26-9-5-6-10-26)34(21-23-15-17-35(38)18-16-23)32(36)28-13-12-27(20-29(28)33(34)37)40-22-24-7-3-2-4-8-24/h2-4,7-8,11-20,26H,5-6,9-10,21-22H2,1H3.

What are the key properties of 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]-5-phenylmethoxyindene-1,3-dione?

2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]-5-phenylmethoxyindene-1,3-dione has a molecular weight of 549.62 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]-5-phenylmethoxyindene-1,3-dione is sourced from PubChem (CID 67637368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).