[4-[4-[4-[2,5-dimethoxy-4-(3-methylbutoxy)benzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-(4-methylpentyl)benzoate

C50H54O14 — CID 89221170

About [4-[4-[4-[2,5-dimethoxy-4-(3-methylbutoxy)benzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-(4-methylpentyl)benzoate

[4-[4-[4-[2,5-dimethoxy-4-(3-methylbutoxy)benzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-(4-methylpentyl)benzoate (PubChem CID 89221170) has the molecular formula C50H54O14 and a molecular weight of 878.97 g/mol. Its IUPAC name is [4-[4-[4-[2,5-dimethoxy-4-(3-methylbutoxy)benzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-(4-methylpentyl)benzoate.

Molecular Properties

• Compound Name: [4-[4-[4-[2,5-dimethoxy-4-(3-methylbutoxy)benzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-(4-methylpentyl)benzoate
• PubChem CID: 89221170
• Molecular Formula: C50H54O14
• Molecular Weight: 878.97 g/mol
• Exact Mass: 878.35
• IUPAC Name: [4-[4-[4-[2,5-dimethoxy-4-(3-methylbutoxy)benzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-(4-methylpentyl)benzoate
• SMILES: COc1cc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OC(=O)c5cc(OC)c(OCCC(C)C)cc5OC)cc4)c(OC)c3)cc2)c(OC)cc1CCCC(C)C
• InChI: InChI=1S/C50H54O14/c1-30(2)11-10-12-34-25-42(56-6)38(27-41(34)55-5)49(53)61-35-17-13-32(14-18-35)47(51)63-37-21-22-40(44(26-37)58-8)64-48(52)33-15-19-36(20-16-33)62-50(54)39-28-45(59-9)46(29-43(39)57-7)60-24-23-31(3)4/h13-22,25-31H,10-12,23-24H2,1-9H3
• InChIKey: PIIOGZPOZZNTEO-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 160.58 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.97
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[2,5-dimethoxy-4-(3-methylbutoxy)benzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-(4-methylpentyl)benzoate?

The IUPAC name of [4-[4-[4-[2,5-dimethoxy-4-(3-methylbutoxy)benzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-(4-methylpentyl)benzoate (CID 89221170) is [4-[4-[4-[2,5-dimethoxy-4-(3-methylbutoxy)benzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-(4-methylpentyl)benzoate.

What is the SMILES notation for [4-[4-[4-[2,5-dimethoxy-4-(3-methylbutoxy)benzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-(4-methylpentyl)benzoate?

The canonical SMILES for [4-[4-[4-[2,5-dimethoxy-4-(3-methylbutoxy)benzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-(4-methylpentyl)benzoate is COc1cc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OC(=O)c5cc(OC)c(OCCC(C)C)cc5OC)cc4)c(OC)c3)cc2)c(OC)cc1CCCC(C)C.

What is the InChIKey of [4-[4-[4-[2,5-dimethoxy-4-(3-methylbutoxy)benzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-(4-methylpentyl)benzoate?

The InChIKey is PIIOGZPOZZNTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54O14/c1-30(2)11-10-12-34-25-42(56-6)38(27-41(34)55-5)49(53)61-35-17-13-32(14-18-35)47(51)63-37-21-22-40(44(26-37)58-8)64-48(52)33-15-19-36(20-16-33)62-50(54)39-28-45(59-9)46(29-43(39)57-7)60-24-23-31(3)4/h13-22,25-31H,10-12,23-24H2,1-9H3.

What are the key properties of [4-[4-[4-[2,5-dimethoxy-4-(3-methylbutoxy)benzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-(4-methylpentyl)benzoate?

[4-[4-[4-[2,5-dimethoxy-4-(3-methylbutoxy)benzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-(4-methylpentyl)benzoate has a molecular weight of 878.97 g/mol, XLogP of 10.01, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4-[2,5-dimethoxy-4-(3-methylbutoxy)benzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-(4-methylpentyl)benzoate is sourced from PubChem (CID 89221170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).