[4-[2-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-3,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate

C36H26O8 — CID 118605323

About [4-[2-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-3,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate

[4-[2-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-3,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate (PubChem CID 118605323) has the molecular formula C36H26O8 and a molecular weight of 586.60 g/mol. Its IUPAC name is [4-[2-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-3,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[2-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-3,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 118605323
• Molecular Formula: C36H26O8
• Molecular Weight: 586.60 g/mol
• Exact Mass: 586.16
• IUPAC Name: [4-[2-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-3,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
• SMILES: C=CC(=O)Oc1cc(C#Cc2ccc(OC(=O)C(=C)C)cc2)cc(OC(=O)C=C)c1C#Cc1ccc(OC(=O)C(=C)C)cc1
• InChI: InChI=1S/C36H26O8/c1-7-33(37)43-31-21-27(10-9-25-11-16-28(17-12-25)41-35(39)23(3)4)22-32(44-34(38)8-2)30(31)20-15-26-13-18-29(19-14-26)42-36(40)24(5)6/h7-8,11-14,16-19,21-22H,1-3,5H2,4,6H3
• InChIKey: SBRXLIIDEDSPDB-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.60
LogP ≤ 5	5.63
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-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-3,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[2-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-3,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate (CID 118605323) is [4-[2-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-3,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[2-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-3,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[2-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-3,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate is C=CC(=O)Oc1cc(C#Cc2ccc(OC(=O)C(=C)C)cc2)cc(OC(=O)C=C)c1C#Cc1ccc(OC(=O)C(=C)C)cc1.

What is the InChIKey of [4-[2-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-3,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate?

The InChIKey is SBRXLIIDEDSPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26O8/c1-7-33(37)43-31-21-27(10-9-25-11-16-28(17-12-25)41-35(39)23(3)4)22-32(44-34(38)8-2)30(31)20-15-26-13-18-29(19-14-26)42-36(40)24(5)6/h7-8,11-14,16-19,21-22H,1-3,5H2,4,6H3.

What are the key properties of [4-[2-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-3,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate?

[4-[2-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-3,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 586.60 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-3,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118605323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).