[4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate

C38H38O5 — CID 68830864

About [4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate

[4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate (PubChem CID 68830864) has the molecular formula C38H38O5 and a molecular weight of 574.72 g/mol. Its IUPAC name is [4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 68830864
• Molecular Formula: C38H38O5
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.27
• IUPAC Name: [4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(C(C)(C)c4ccc(OC(=O)C(=C)C)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C38H38O5/c1-25(2)35(39)42-33-21-13-29(14-22-33)37(5,6)27-9-17-31(18-10-27)41-32-19-11-28(12-20-32)38(7,8)30-15-23-34(24-16-30)43-36(40)26(3)4/h9-24H,1,3H2,2,4-8H3
• InChIKey: XQFVKUIOBGSMJX-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate (CID 68830864) is [4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(C(C)(C)c4ccc(OC(=O)C(=C)C)cc4)cc3)cc2)cc1.

What is the InChIKey of [4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate?

The InChIKey is XQFVKUIOBGSMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38O5/c1-25(2)35(39)42-33-21-13-29(14-22-33)37(5,6)27-9-17-31(18-10-27)41-32-19-11-28(12-20-32)38(7,8)30-15-23-34(24-16-30)43-36(40)26(3)4/h9-24H,1,3H2,2,4-8H3.

What are the key properties of [4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate?

[4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate has a molecular weight of 574.72 g/mol, XLogP of 9.09, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 68830864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).