[4-[4-[2-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate

C42H34O8 — CID 118605929

About [4-[4-[2-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate

[4-[4-[2-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 118605929) has the molecular formula C42H34O8 and a molecular weight of 666.73 g/mol. Its IUPAC name is [4-[4-[2-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[4-[2-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 118605929
• Molecular Formula: C42H34O8
• Molecular Weight: 666.73 g/mol
• Exact Mass: 666.23
• IUPAC Name: [4-[4-[2-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(-c2ccc(C#Cc3ccc(-c4ccc(OC(=O)C(=C)C)cc4OC(=O)C(=C)C)cc3OC(=O)C(=C)C)cc2)cc1
• InChI: InChI=1S/C42H34O8/c1-25(2)39(43)47-34-19-17-31(18-20-34)30-12-9-29(10-13-30)11-14-32-15-16-33(23-37(32)49-41(45)27(5)6)36-22-21-35(48-40(44)26(3)4)24-38(36)50-42(46)28(7)8/h9-10,12-13,15-24H,1,3,5,7H2,2,4,6,8H3
• InChIKey: HARLFJXMPZEHPF-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.73
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[4-[2-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate (CID 118605929) is [4-[4-[2-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[4-[2-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[4-[2-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(C#Cc3ccc(-c4ccc(OC(=O)C(=C)C)cc4OC(=O)C(=C)C)cc3OC(=O)C(=C)C)cc2)cc1.

What is the InChIKey of [4-[4-[2-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate?

The InChIKey is HARLFJXMPZEHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34O8/c1-25(2)39(43)47-34-19-17-31(18-20-34)30-12-9-29(10-13-30)11-14-32-15-16-33(23-37(32)49-41(45)27(5)6)36-22-21-35(48-40(44)26(3)4)24-38(36)50-42(46)28(7)8/h9-10,12-13,15-24H,1,3,5,7H2,2,4,6,8H3.

What are the key properties of [4-[4-[2-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate?

[4-[4-[2-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 666.73 g/mol, XLogP of 8.35, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118605929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).