5-O-methyl 8-O-[4-[4-[4-(4-pentylcyclohexyl)benzoyl]oxyphenyl]cyclohexyl] 6-methyl-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5,8-dicarboxylate

C64H69NO7 — CID 90414935

About 5-O-methyl 8-O-[4-[4-[4-(4-pentylcyclohexyl)benzoyl]oxyphenyl]cyclohexyl] 6-methyl-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5,8-dicarboxylate

5-O-methyl 8-O-[4-[4-[4-(4-pentylcyclohexyl)benzoyl]oxyphenyl]cyclohexyl] 6-methyl-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5,8-dicarboxylate (PubChem CID 90414935) has the molecular formula C64H69NO7 and a molecular weight of 964.26 g/mol. Its IUPAC name is 5-O-methyl 8-O-[4-[4-[4-(4-pentylcyclohexyl)benzoyl]oxyphenyl]cyclohexyl] 6-methyl-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5,8-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-methyl 8-O-[4-[4-[4-(4-pentylcyclohexyl)benzoyl]oxyphenyl]cyclohexyl] 6-methyl-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5,8-dicarboxylate
• PubChem CID: 90414935
• Molecular Formula: C64H69NO7
• Molecular Weight: 964.26 g/mol
• Exact Mass: 963.51
• IUPAC Name: 5-O-methyl 8-O-[4-[4-[4-(4-pentylcyclohexyl)benzoyl]oxyphenyl]cyclohexyl] 6-methyl-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5,8-dicarboxylate
• SMILES: CCCCCC1CCC(c2ccc(C(=O)Oc3ccc(C4CCC(OC(=O)c5ccc6c7c(c(C(=O)OC)c(C)c6c5)C=CC(c5ccccc5)(c5ccc(N6CCCCC6)cc5)O7)CC4)cc3)cc2)CC1
• InChI: InChI=1S/C64H69NO7/c1-4-5-8-13-44-16-18-45(19-17-44)46-20-22-49(23-21-46)61(66)70-54-33-24-47(25-34-54)48-26-35-55(36-27-48)71-62(67)50-28-37-56-58(42-50)43(2)59(63(68)69-3)57-38-39-64(72-60(56)57,51-14-9-6-10-15-51)52-29-31-53(32-30-52)65-40-11-7-12-41-65/h6,9-10,14-15,20-25,28-34,37-39,42,44-45,48,55H,4-5,7-8,11-13,16-19,26-27,35-36,40-41H2,1-3H3
• InChIKey: HYCQULCMYWLFJV-UHFFFAOYSA-N
• XLogP: 15.23
• TPSA: 91.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.26
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-methyl 8-O-[4-[4-[4-(4-pentylcyclohexyl)benzoyl]oxyphenyl]cyclohexyl] 6-methyl-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5,8-dicarboxylate?

The IUPAC name of 5-O-methyl 8-O-[4-[4-[4-(4-pentylcyclohexyl)benzoyl]oxyphenyl]cyclohexyl] 6-methyl-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5,8-dicarboxylate (CID 90414935) is 5-O-methyl 8-O-[4-[4-[4-(4-pentylcyclohexyl)benzoyl]oxyphenyl]cyclohexyl] 6-methyl-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5,8-dicarboxylate.

What is the SMILES notation for 5-O-methyl 8-O-[4-[4-[4-(4-pentylcyclohexyl)benzoyl]oxyphenyl]cyclohexyl] 6-methyl-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5,8-dicarboxylate?

The canonical SMILES for 5-O-methyl 8-O-[4-[4-[4-(4-pentylcyclohexyl)benzoyl]oxyphenyl]cyclohexyl] 6-methyl-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5,8-dicarboxylate is CCCCCC1CCC(c2ccc(C(=O)Oc3ccc(C4CCC(OC(=O)c5ccc6c7c(c(C(=O)OC)c(C)c6c5)C=CC(c5ccccc5)(c5ccc(N6CCCCC6)cc5)O7)CC4)cc3)cc2)CC1.

What is the InChIKey of 5-O-methyl 8-O-[4-[4-[4-(4-pentylcyclohexyl)benzoyl]oxyphenyl]cyclohexyl] 6-methyl-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5,8-dicarboxylate?

The InChIKey is HYCQULCMYWLFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H69NO7/c1-4-5-8-13-44-16-18-45(19-17-44)46-20-22-49(23-21-46)61(66)70-54-33-24-47(25-34-54)48-26-35-55(36-27-48)71-62(67)50-28-37-56-58(42-50)43(2)59(63(68)69-3)57-38-39-64(72-60(56)57,51-14-9-6-10-15-51)52-29-31-53(32-30-52)65-40-11-7-12-41-65/h6,9-10,14-15,20-25,28-34,37-39,42,44-45,48,55H,4-5,7-8,11-13,16-19,26-27,35-36,40-41H2,1-3H3.

What are the key properties of 5-O-methyl 8-O-[4-[4-[4-(4-pentylcyclohexyl)benzoyl]oxyphenyl]cyclohexyl] 6-methyl-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5,8-dicarboxylate?

5-O-methyl 8-O-[4-[4-[4-(4-pentylcyclohexyl)benzoyl]oxyphenyl]cyclohexyl] 6-methyl-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5,8-dicarboxylate has a molecular weight of 964.26 g/mol, XLogP of 15.23, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-methyl 8-O-[4-[4-[4-(4-pentylcyclohexyl)benzoyl]oxyphenyl]cyclohexyl] 6-methyl-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5,8-dicarboxylate is sourced from PubChem (CID 90414935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).