[4-[2-[4-[4-[2-(2-oxopropanoyloxy)ethyl]benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate

C40H36O11 — CID 160947336

About [4-[2-[4-[4-[2-(2-oxopropanoyloxy)ethyl]benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate

[4-[2-[4-[4-[2-(2-oxopropanoyloxy)ethyl]benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate (PubChem CID 160947336) has the molecular formula C40H36O11 and a molecular weight of 692.72 g/mol. Its IUPAC name is [4-[2-[4-[4-[2-(2-oxopropanoyloxy)ethyl]benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate.

Molecular Properties

• Compound Name: [4-[2-[4-[4-[2-(2-oxopropanoyloxy)ethyl]benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate
• PubChem CID: 160947336
• Molecular Formula: C40H36O11
• Molecular Weight: 692.72 g/mol
• Exact Mass: 692.23
• IUPAC Name: [4-[2-[4-[4-[2-(2-oxopropanoyloxy)ethyl]benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate
• SMILES: C=C(C)C(=O)OCCc1ccc(C(=O)Oc2ccc(CCOC(=O)c3ccc(OC(=O)c4ccc(CCOC(=O)C(C)=O)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C40H36O11/c1-26(2)36(42)47-23-20-28-4-10-32(11-5-28)39(45)50-34-16-8-30(9-17-34)22-25-49-38(44)31-14-18-35(19-15-31)51-40(46)33-12-6-29(7-13-33)21-24-48-37(43)27(3)41/h4-19H,1,20-25H2,2-3H3
• InChIKey: JQKXGRGFMLXSIV-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 148.57 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.72
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-[4-[4-[2-(2-oxopropanoyloxy)ethyl]benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate?

The IUPAC name of [4-[2-[4-[4-[2-(2-oxopropanoyloxy)ethyl]benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate (CID 160947336) is [4-[2-[4-[4-[2-(2-oxopropanoyloxy)ethyl]benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate.

What is the SMILES notation for [4-[2-[4-[4-[2-(2-oxopropanoyloxy)ethyl]benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate?

The canonical SMILES for [4-[2-[4-[4-[2-(2-oxopropanoyloxy)ethyl]benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate is C=C(C)C(=O)OCCc1ccc(C(=O)Oc2ccc(CCOC(=O)c3ccc(OC(=O)c4ccc(CCOC(=O)C(C)=O)cc4)cc3)cc2)cc1.

What is the InChIKey of [4-[2-[4-[4-[2-(2-oxopropanoyloxy)ethyl]benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate?

The InChIKey is JQKXGRGFMLXSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36O11/c1-26(2)36(42)47-23-20-28-4-10-32(11-5-28)39(45)50-34-16-8-30(9-17-34)22-25-49-38(44)31-14-18-35(19-15-31)51-40(46)33-12-6-29(7-13-33)21-24-48-37(43)27(3)41/h4-19H,1,20-25H2,2-3H3.

What are the key properties of [4-[2-[4-[4-[2-(2-oxopropanoyloxy)ethyl]benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate?

[4-[2-[4-[4-[2-(2-oxopropanoyloxy)ethyl]benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate has a molecular weight of 692.72 g/mol, XLogP of 5.86, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[4-[2-(2-oxopropanoyloxy)ethyl]benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate is sourced from PubChem (CID 160947336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).