[4-[4-[3-(2-methylprop-2-enoyloxy)-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate

C39H32O6 — CID 118605709

About [4-[4-[3-(2-methylprop-2-enoyloxy)-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate

[4-[4-[3-(2-methylprop-2-enoyloxy)-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate (PubChem CID 118605709) has the molecular formula C39H32O6 and a molecular weight of 596.68 g/mol. Its IUPAC name is [4-[4-[3-(2-methylprop-2-enoyloxy)-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[4-[3-(2-methylprop-2-enoyloxy)-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate
• PubChem CID: 118605709
• Molecular Formula: C39H32O6
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.22
• IUPAC Name: [4-[4-[3-(2-methylprop-2-enoyloxy)-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCc1ccc(-c2ccc(-c3ccc(C#Cc4ccc(OC(=O)C(=C)C)cc4)c(OC(=O)C(=C)C)c3)cc2)cc1
• InChI: InChI=1S/C39H32O6/c1-25(2)37(40)43-24-29-8-12-30(13-9-29)31-15-17-32(18-16-31)34-20-19-33(36(23-34)45-39(42)27(5)6)14-7-28-10-21-35(22-11-28)44-38(41)26(3)4/h8-13,15-23H,1,3,5,24H2,2,4,6H3
• InChIKey: POKMAPGHOJXCJE-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	8.00
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-(2-methylprop-2-enoyloxy)-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate?

The IUPAC name of [4-[4-[3-(2-methylprop-2-enoyloxy)-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate (CID 118605709) is [4-[4-[3-(2-methylprop-2-enoyloxy)-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate.

What is the SMILES notation for [4-[4-[3-(2-methylprop-2-enoyloxy)-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate?

The canonical SMILES for [4-[4-[3-(2-methylprop-2-enoyloxy)-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1ccc(-c2ccc(-c3ccc(C#Cc4ccc(OC(=O)C(=C)C)cc4)c(OC(=O)C(=C)C)c3)cc2)cc1.

What is the InChIKey of [4-[4-[3-(2-methylprop-2-enoyloxy)-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate?

The InChIKey is POKMAPGHOJXCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32O6/c1-25(2)37(40)43-24-29-8-12-30(13-9-29)31-15-17-32(18-16-31)34-20-19-33(36(23-34)45-39(42)27(5)6)14-7-28-10-21-35(22-11-28)44-38(41)26(3)4/h8-13,15-23H,1,3,5,24H2,2,4,6H3.

What are the key properties of [4-[4-[3-(2-methylprop-2-enoyloxy)-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate?

[4-[4-[3-(2-methylprop-2-enoyloxy)-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 596.68 g/mol, XLogP of 8.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[3-(2-methylprop-2-enoyloxy)-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 118605709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).