[4-[4-[9,9-dimethyl-7-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]fluoren-2-yl]-3-oxobutyl]phenyl] 4-propylbenzoate

C54H52O7 — CID 134359424

About [4-[4-[9,9-dimethyl-7-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]fluoren-2-yl]-3-oxobutyl]phenyl] 4-propylbenzoate

[4-[4-[9,9-dimethyl-7-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]fluoren-2-yl]-3-oxobutyl]phenyl] 4-propylbenzoate (PubChem CID 134359424) has the molecular formula C54H52O7 and a molecular weight of 813.00 g/mol. Its IUPAC name is [4-[4-[9,9-dimethyl-7-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]fluoren-2-yl]-3-oxobutyl]phenyl] 4-propylbenzoate.

Molecular Properties

• Compound Name: [4-[4-[9,9-dimethyl-7-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]fluoren-2-yl]-3-oxobutyl]phenyl] 4-propylbenzoate
• PubChem CID: 134359424
• Molecular Formula: C54H52O7
• Molecular Weight: 813.00 g/mol
• Exact Mass: 812.37
• IUPAC Name: [4-[4-[9,9-dimethyl-7-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]fluoren-2-yl]-3-oxobutyl]phenyl] 4-propylbenzoate
• SMILES: CCCc1ccc(C(=O)Oc2ccc(CCC(=O)Cc3ccc4c(c3)C(C)(C)c3cc(OC(=O)CCc5ccc(OC(=O)c6ccc(CCC)cc6)cc5)ccc3-4)cc2)cc1
• InChI: InChI=1S/C54H52O7/c1-5-7-36-9-20-41(21-10-36)52(57)60-44-25-14-38(15-26-44)13-24-43(55)33-40-18-30-47-48-31-29-46(35-50(48)54(3,4)49(47)34-40)59-51(56)32-19-39-16-27-45(28-17-39)61-53(58)42-22-11-37(8-6-2)12-23-42/h9-12,14-18,20-23,25-31,34-35H,5-8,13,19,24,32-33H2,1-4H3
• InChIKey: JQDYCSIJQJHPPG-UHFFFAOYSA-N
• XLogP: 11.62
• TPSA: 95.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.00
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[9,9-dimethyl-7-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]fluoren-2-yl]-3-oxobutyl]phenyl] 4-propylbenzoate?

The IUPAC name of [4-[4-[9,9-dimethyl-7-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]fluoren-2-yl]-3-oxobutyl]phenyl] 4-propylbenzoate (CID 134359424) is [4-[4-[9,9-dimethyl-7-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]fluoren-2-yl]-3-oxobutyl]phenyl] 4-propylbenzoate.

What is the SMILES notation for [4-[4-[9,9-dimethyl-7-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]fluoren-2-yl]-3-oxobutyl]phenyl] 4-propylbenzoate?

The canonical SMILES for [4-[4-[9,9-dimethyl-7-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]fluoren-2-yl]-3-oxobutyl]phenyl] 4-propylbenzoate is CCCc1ccc(C(=O)Oc2ccc(CCC(=O)Cc3ccc4c(c3)C(C)(C)c3cc(OC(=O)CCc5ccc(OC(=O)c6ccc(CCC)cc6)cc5)ccc3-4)cc2)cc1.

What is the InChIKey of [4-[4-[9,9-dimethyl-7-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]fluoren-2-yl]-3-oxobutyl]phenyl] 4-propylbenzoate?

The InChIKey is JQDYCSIJQJHPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H52O7/c1-5-7-36-9-20-41(21-10-36)52(57)60-44-25-14-38(15-26-44)13-24-43(55)33-40-18-30-47-48-31-29-46(35-50(48)54(3,4)49(47)34-40)59-51(56)32-19-39-16-27-45(28-17-39)61-53(58)42-22-11-37(8-6-2)12-23-42/h9-12,14-18,20-23,25-31,34-35H,5-8,13,19,24,32-33H2,1-4H3.

What are the key properties of [4-[4-[9,9-dimethyl-7-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]fluoren-2-yl]-3-oxobutyl]phenyl] 4-propylbenzoate?

[4-[4-[9,9-dimethyl-7-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]fluoren-2-yl]-3-oxobutyl]phenyl] 4-propylbenzoate has a molecular weight of 813.00 g/mol, XLogP of 11.62, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[9,9-dimethyl-7-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]fluoren-2-yl]-3-oxobutyl]phenyl] 4-propylbenzoate is sourced from PubChem (CID 134359424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).