[3-methyl-4-[4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoate

C53H48O18 — CID 59847611

About [3-methyl-4-[4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoate

[3-methyl-4-[4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoate (PubChem CID 59847611) has the molecular formula C53H48O18 and a molecular weight of 972.95 g/mol. Its IUPAC name is [3-methyl-4-[4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoate.

Molecular Properties

• Compound Name: [3-methyl-4-[4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoate
• PubChem CID: 59847611
• Molecular Formula: C53H48O18
• Molecular Weight: 972.95 g/mol
• Exact Mass: 972.28
• IUPAC Name: [3-methyl-4-[4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoate
• SMILES: C=CC(=O)OCCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OC(=O)c5ccc(OC(=O)OCCCCCOC(=O)C=C)cc5)cc4)c(C)c3)cc2)cc1
• InChI: InChI=1S/C53H48O18/c1-4-46(54)62-30-8-6-10-32-64-52(60)69-42-24-16-36(17-25-42)48(56)66-40-20-12-38(13-21-40)50(58)68-44-28-29-45(35(3)34-44)71-51(59)39-14-22-41(23-15-39)67-49(57)37-18-26-43(27-19-37)70-53(61)65-33-11-7-9-31-63-47(55)5-2/h4-5,12-29,34H,1-2,6-11,30-33H2,3H3
• InChIKey: GPSVYKQHLXKHNX-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 228.86 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.95
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoate?

The IUPAC name of [3-methyl-4-[4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoate (CID 59847611) is [3-methyl-4-[4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoate.

What is the SMILES notation for [3-methyl-4-[4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoate?

The canonical SMILES for [3-methyl-4-[4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoate is C=CC(=O)OCCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OC(=O)c5ccc(OC(=O)OCCCCCOC(=O)C=C)cc5)cc4)c(C)c3)cc2)cc1.

What is the InChIKey of [3-methyl-4-[4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoate?

The InChIKey is GPSVYKQHLXKHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H48O18/c1-4-46(54)62-30-8-6-10-32-64-52(60)69-42-24-16-36(17-25-42)48(56)66-40-20-12-38(13-21-40)50(58)68-44-28-29-45(35(3)34-44)71-51(59)39-14-22-41(23-15-39)67-49(57)37-18-26-43(27-19-37)70-53(61)65-33-11-7-9-31-63-47(55)5-2/h4-5,12-29,34H,1-2,6-11,30-33H2,3H3.

What are the key properties of [3-methyl-4-[4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoate?

[3-methyl-4-[4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoate has a molecular weight of 972.95 g/mol, XLogP of 9.70, 24 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-4-[4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoate is sourced from PubChem (CID 59847611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).