[4-[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-[6-(oxan-2-yloxy)hexoxy]benzoate

C48H54O12 — CID 170355638

About [4-[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-[6-(oxan-2-yloxy)hexoxy]benzoate

[4-[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-[6-(oxan-2-yloxy)hexoxy]benzoate (PubChem CID 170355638) has the molecular formula C48H54O12 and a molecular weight of 822.95 g/mol. Its IUPAC name is [4-[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-[6-(oxan-2-yloxy)hexoxy]benzoate.

Molecular Properties

• Compound Name: [4-[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-[6-(oxan-2-yloxy)hexoxy]benzoate
• PubChem CID: 170355638
• Molecular Formula: C48H54O12
• Molecular Weight: 822.95 g/mol
• Exact Mass: 822.36
• IUPAC Name: [4-[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-[6-(oxan-2-yloxy)hexoxy]benzoate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)c4ccc(OCCCCCCOC5CCCCO5)cc4)cc3)c(C)c2)cc1
• InChI: InChI=1S/C48H54O12/c1-3-44(49)55-31-11-6-4-9-29-53-40-23-17-37(18-24-40)47(51)59-42-27-28-43(35(2)34-42)60-48(52)38-19-25-41(26-20-38)58-46(50)36-15-21-39(22-16-36)54-30-10-5-7-12-32-56-45-14-8-13-33-57-45/h3,15-28,34,45H,1,4-14,29-33H2,2H3
• InChIKey: BBFODOWWJBELQO-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 142.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.95
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-[6-(oxan-2-yloxy)hexoxy]benzoate?

The IUPAC name of [4-[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-[6-(oxan-2-yloxy)hexoxy]benzoate (CID 170355638) is [4-[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-[6-(oxan-2-yloxy)hexoxy]benzoate.

What is the SMILES notation for [4-[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-[6-(oxan-2-yloxy)hexoxy]benzoate?

The canonical SMILES for [4-[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-[6-(oxan-2-yloxy)hexoxy]benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)c4ccc(OCCCCCCOC5CCCCO5)cc4)cc3)c(C)c2)cc1.

What is the InChIKey of [4-[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-[6-(oxan-2-yloxy)hexoxy]benzoate?

The InChIKey is BBFODOWWJBELQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54O12/c1-3-44(49)55-31-11-6-4-9-29-53-40-23-17-37(18-24-40)47(51)59-42-27-28-43(35(2)34-42)60-48(52)38-19-25-41(26-20-38)58-46(50)36-15-21-39(22-16-36)54-30-10-5-7-12-32-56-45-14-8-13-33-57-45/h3,15-28,34,45H,1,4-14,29-33H2,2H3.

What are the key properties of [4-[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-[6-(oxan-2-yloxy)hexoxy]benzoate?

[4-[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-[6-(oxan-2-yloxy)hexoxy]benzoate has a molecular weight of 822.95 g/mol, XLogP of 9.80, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-[6-(oxan-2-yloxy)hexoxy]benzoate is sourced from PubChem (CID 170355638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).