[4-[4-[4-[2-methoxy-2-[4-(2-methylprop-2-enoyloxy)phenyl]propanoyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate

C36H32O6 — CID 159160095

About [4-[4-[4-[2-methoxy-2-[4-(2-methylprop-2-enoyloxy)phenyl]propanoyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate

[4-[4-[4-[2-methoxy-2-[4-(2-methylprop-2-enoyloxy)phenyl]propanoyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 159160095) has the molecular formula C36H32O6 and a molecular weight of 560.65 g/mol. Its IUPAC name is [4-[4-[4-[2-methoxy-2-[4-(2-methylprop-2-enoyloxy)phenyl]propanoyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[4-[4-[2-methoxy-2-[4-(2-methylprop-2-enoyloxy)phenyl]propanoyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 159160095
• Molecular Formula: C36H32O6
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.22
• IUPAC Name: [4-[4-[4-[2-methoxy-2-[4-(2-methylprop-2-enoyloxy)phenyl]propanoyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(C(=O)C(C)(OC)c4ccc(OC(=O)C(=C)C)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C36H32O6/c1-23(2)34(38)41-31-19-15-28(16-20-31)26-9-7-25(8-10-26)27-11-13-29(14-12-27)33(37)36(5,40-6)30-17-21-32(22-18-30)42-35(39)24(3)4/h7-22H,1,3H2,2,4-6H3
• InChIKey: RMJCHWPAWSLCCR-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[2-methoxy-2-[4-(2-methylprop-2-enoyloxy)phenyl]propanoyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[4-[4-[2-methoxy-2-[4-(2-methylprop-2-enoyloxy)phenyl]propanoyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate (CID 159160095) is [4-[4-[4-[2-methoxy-2-[4-(2-methylprop-2-enoyloxy)phenyl]propanoyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[4-[4-[2-methoxy-2-[4-(2-methylprop-2-enoyloxy)phenyl]propanoyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[4-[4-[2-methoxy-2-[4-(2-methylprop-2-enoyloxy)phenyl]propanoyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(C(=O)C(C)(OC)c4ccc(OC(=O)C(=C)C)cc4)cc3)cc2)cc1.

What is the InChIKey of [4-[4-[4-[2-methoxy-2-[4-(2-methylprop-2-enoyloxy)phenyl]propanoyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate?

The InChIKey is RMJCHWPAWSLCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32O6/c1-23(2)34(38)41-31-19-15-28(16-20-31)26-9-7-25(8-10-26)27-11-13-29(14-12-27)33(37)36(5,40-6)30-17-21-32(22-18-30)42-35(39)24(3)4/h7-22H,1,3H2,2,4-6H3.

What are the key properties of [4-[4-[4-[2-methoxy-2-[4-(2-methylprop-2-enoyloxy)phenyl]propanoyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate?

[4-[4-[4-[2-methoxy-2-[4-(2-methylprop-2-enoyloxy)phenyl]propanoyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 560.65 g/mol, XLogP of 7.73, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4-[2-methoxy-2-[4-(2-methylprop-2-enoyloxy)phenyl]propanoyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 159160095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).