[4-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]phenyl] 4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]benzoate

C36H42O8 — CID 76574843

About [4-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]phenyl] 4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]benzoate

[4-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]phenyl] 4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]benzoate (PubChem CID 76574843) has the molecular formula C36H42O8 and a molecular weight of 602.72 g/mol. Its IUPAC name is [4-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]phenyl] 4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]benzoate.

Molecular Properties

• Compound Name: [4-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]phenyl] 4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]benzoate
• PubChem CID: 76574843
• Molecular Formula: C36H42O8
• Molecular Weight: 602.72 g/mol
• Exact Mass: 602.29
• IUPAC Name: [4-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]phenyl] 4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]benzoate
• SMILES: CCCCOC(=O)C=Cc1ccc(-c2ccc(OC(=O)c3ccc(OCCOCCOC(=O)C(C)(C)CC)cc3)cc2)cc1
• InChI: InChI=1S/C36H42O8/c1-5-7-22-42-33(37)21-10-27-8-11-28(12-9-27)29-13-19-32(20-14-29)44-34(38)30-15-17-31(18-16-30)41-25-23-40-24-26-43-35(39)36(3,4)6-2/h8-21H,5-7,22-26H2,1-4H3
• InChIKey: HGMBJUDQJYHGRO-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.72
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]phenyl] 4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]benzoate?

The IUPAC name of [4-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]phenyl] 4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]benzoate (CID 76574843) is [4-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]phenyl] 4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]benzoate.

What is the SMILES notation for [4-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]phenyl] 4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]benzoate?

The canonical SMILES for [4-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]phenyl] 4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]benzoate is CCCCOC(=O)C=Cc1ccc(-c2ccc(OC(=O)c3ccc(OCCOCCOC(=O)C(C)(C)CC)cc3)cc2)cc1.

What is the InChIKey of [4-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]phenyl] 4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]benzoate?

The InChIKey is HGMBJUDQJYHGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O8/c1-5-7-22-42-33(37)21-10-27-8-11-28(12-9-27)29-13-19-32(20-14-29)44-34(38)30-15-17-31(18-16-30)41-25-23-40-24-26-43-35(39)36(3,4)6-2/h8-21H,5-7,22-26H2,1-4H3.

What are the key properties of [4-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]phenyl] 4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]benzoate?

[4-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]phenyl] 4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]benzoate has a molecular weight of 602.72 g/mol, XLogP of 7.30, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]phenyl] 4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]benzoate is sourced from PubChem (CID 76574843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).