[4-(4-pentylcyclohexyl)phenyl] 4-[10-(4-morpholin-4-ylphenyl)-3-oxo-10-phenylspiro[4,11-dioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaene-5,4'-cyclopentene]-16-yl]benzoate

C59H57NO6 — CID 90397362

About [4-(4-pentylcyclohexyl)phenyl] 4-[10-(4-morpholin-4-ylphenyl)-3-oxo-10-phenylspiro[4,11-dioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaene-5,4'-cyclopentene]-16-yl]benzoate

[4-(4-pentylcyclohexyl)phenyl] 4-[10-(4-morpholin-4-ylphenyl)-3-oxo-10-phenylspiro[4,11-dioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaene-5,4'-cyclopentene]-16-yl]benzoate (PubChem CID 90397362) has the molecular formula C59H57NO6 and a molecular weight of 876.11 g/mol. Its IUPAC name is [4-(4-pentylcyclohexyl)phenyl] 4-[10-(4-morpholin-4-ylphenyl)-3-oxo-10-phenylspiro[4,11-dioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaene-5,4'-cyclopentene]-16-yl]benzoate.

Molecular Properties

• Compound Name: [4-(4-pentylcyclohexyl)phenyl] 4-[10-(4-morpholin-4-ylphenyl)-3-oxo-10-phenylspiro[4,11-dioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaene-5,4'-cyclopentene]-16-yl]benzoate
• PubChem CID: 90397362
• Molecular Formula: C59H57NO6
• Molecular Weight: 876.11 g/mol
• Exact Mass: 875.42
• IUPAC Name: [4-(4-pentylcyclohexyl)phenyl] 4-[10-(4-morpholin-4-ylphenyl)-3-oxo-10-phenylspiro[4,11-dioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaene-5,4'-cyclopentene]-16-yl]benzoate
• SMILES: CCCCCC1CCC(c2ccc(OC(=O)c3ccc(-c4ccc5c6c(c7c(c5c4)C(=O)OC74CC=CC4)C=CC(c4ccccc4)(c4ccc(N5CCOCC5)cc4)O6)cc3)cc2)CC1
• InChI: InChI=1S/C59H57NO6/c1-2-3-5-10-40-13-15-41(16-14-40)42-21-28-49(29-22-42)64-56(61)44-19-17-43(18-20-44)45-23-30-50-52(39-45)53-54(58(66-57(53)62)32-8-9-33-58)51-31-34-59(65-55(50)51,46-11-6-4-7-12-46)47-24-26-48(27-25-47)60-35-37-63-38-36-60/h4,6-9,11-12,17-31,34,39-41H,2-3,5,10,13-16,32-33,35-38H2,1H3
• InChIKey: NEFALRCAJQKSQL-UHFFFAOYSA-N
• XLogP: 13.48
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.11
LogP ≤ 5	13.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(4-pentylcyclohexyl)phenyl] 4-[10-(4-morpholin-4-ylphenyl)-3-oxo-10-phenylspiro[4,11-dioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaene-5,4'-cyclopentene]-16-yl]benzoate?

The IUPAC name of [4-(4-pentylcyclohexyl)phenyl] 4-[10-(4-morpholin-4-ylphenyl)-3-oxo-10-phenylspiro[4,11-dioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaene-5,4'-cyclopentene]-16-yl]benzoate (CID 90397362) is [4-(4-pentylcyclohexyl)phenyl] 4-[10-(4-morpholin-4-ylphenyl)-3-oxo-10-phenylspiro[4,11-dioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaene-5,4'-cyclopentene]-16-yl]benzoate.

What is the SMILES notation for [4-(4-pentylcyclohexyl)phenyl] 4-[10-(4-morpholin-4-ylphenyl)-3-oxo-10-phenylspiro[4,11-dioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaene-5,4'-cyclopentene]-16-yl]benzoate?

The canonical SMILES for [4-(4-pentylcyclohexyl)phenyl] 4-[10-(4-morpholin-4-ylphenyl)-3-oxo-10-phenylspiro[4,11-dioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaene-5,4'-cyclopentene]-16-yl]benzoate is CCCCCC1CCC(c2ccc(OC(=O)c3ccc(-c4ccc5c6c(c7c(c5c4)C(=O)OC74CC=CC4)C=CC(c4ccccc4)(c4ccc(N5CCOCC5)cc4)O6)cc3)cc2)CC1.

What is the InChIKey of [4-(4-pentylcyclohexyl)phenyl] 4-[10-(4-morpholin-4-ylphenyl)-3-oxo-10-phenylspiro[4,11-dioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaene-5,4'-cyclopentene]-16-yl]benzoate?

The InChIKey is NEFALRCAJQKSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H57NO6/c1-2-3-5-10-40-13-15-41(16-14-40)42-21-28-49(29-22-42)64-56(61)44-19-17-43(18-20-44)45-23-30-50-52(39-45)53-54(58(66-57(53)62)32-8-9-33-58)51-31-34-59(65-55(50)51,46-11-6-4-7-12-46)47-24-26-48(27-25-47)60-35-37-63-38-36-60/h4,6-9,11-12,17-31,34,39-41H,2-3,5,10,13-16,32-33,35-38H2,1H3.

What are the key properties of [4-(4-pentylcyclohexyl)phenyl] 4-[10-(4-morpholin-4-ylphenyl)-3-oxo-10-phenylspiro[4,11-dioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaene-5,4'-cyclopentene]-16-yl]benzoate?

[4-(4-pentylcyclohexyl)phenyl] 4-[10-(4-morpholin-4-ylphenyl)-3-oxo-10-phenylspiro[4,11-dioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaene-5,4'-cyclopentene]-16-yl]benzoate has a molecular weight of 876.11 g/mol, XLogP of 13.48, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-pentylcyclohexyl)phenyl] 4-[10-(4-morpholin-4-ylphenyl)-3-oxo-10-phenylspiro[4,11-dioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaene-5,4'-cyclopentene]-16-yl]benzoate is sourced from PubChem (CID 90397362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).