[4-[2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate

C40H30O8 — CID 118605730

About [4-[2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate

[4-[2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate (PubChem CID 118605730) has the molecular formula C40H30O8 and a molecular weight of 638.67 g/mol. Its IUPAC name is [4-[2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 118605730
• Molecular Formula: C40H30O8
• Molecular Weight: 638.67 g/mol
• Exact Mass: 638.19
• IUPAC Name: [4-[2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
• SMILES: C=CC(=O)Oc1cc(-c2ccc(-c3ccc(OC(=O)C(=C)C)cc3)cc2)c(OC(=O)C=C)cc1C#Cc1ccc(OC(=O)C(=C)C)cc1
• InChI: InChI=1S/C40H30O8/c1-7-37(41)47-35-24-34(30-15-13-28(14-16-30)29-17-21-33(22-18-29)46-40(44)26(5)6)36(48-38(42)8-2)23-31(35)12-9-27-10-19-32(20-11-27)45-39(43)25(3)4/h7-8,10-11,13-24H,1-3,5H2,4,6H3
• InChIKey: YNTUAYPYRRUGIX-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.67
LogP ≤ 5	7.57
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-[2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate (CID 118605730) is [4-[2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate is C=CC(=O)Oc1cc(-c2ccc(-c3ccc(OC(=O)C(=C)C)cc3)cc2)c(OC(=O)C=C)cc1C#Cc1ccc(OC(=O)C(=C)C)cc1.

What is the InChIKey of [4-[2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate?

The InChIKey is YNTUAYPYRRUGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30O8/c1-7-37(41)47-35-24-34(30-15-13-28(14-16-30)29-17-21-33(22-18-29)46-40(44)26(5)6)36(48-38(42)8-2)23-31(35)12-9-27-10-19-32(20-11-27)45-39(43)25(3)4/h7-8,10-11,13-24H,1-3,5H2,4,6H3.

What are the key properties of [4-[2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate?

[4-[2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 638.67 g/mol, XLogP of 7.57, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118605730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).