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

C37H28O6 — CID 118605751

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

[4-[4-[3-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 118605751) has the molecular formula C37H28O6 and a molecular weight of 568.63 g/mol. Its IUPAC name is [4-[4-[3-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[4-[3-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 118605751
• Molecular Formula: C37H28O6
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.19
• IUPAC Name: [4-[4-[3-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate
• SMILES: C=CC(=O)Oc1ccc(C#Cc2ccc(-c3ccc(-c4ccc(OC(=O)C(=C)C)cc4)cc3)cc2OC(=O)C(=C)C)cc1
• InChI: InChI=1S/C37H28O6/c1-6-35(38)41-32-19-8-26(9-20-32)7-10-30-15-16-31(23-34(30)43-37(40)25(4)5)29-13-11-27(12-14-29)28-17-21-33(22-18-28)42-36(39)24(2)3/h6,8-9,11-23H,1-2,4H2,3,5H3
• InChIKey: FIHCFXATAYJIIW-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	7.47
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-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[4-[3-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate (CID 118605751) is [4-[4-[3-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate.

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

The canonical SMILES for [4-[4-[3-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate is C=CC(=O)Oc1ccc(C#Cc2ccc(-c3ccc(-c4ccc(OC(=O)C(=C)C)cc4)cc3)cc2OC(=O)C(=C)C)cc1.

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

The InChIKey is FIHCFXATAYJIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28O6/c1-6-35(38)41-32-19-8-26(9-20-32)7-10-30-15-16-31(23-34(30)43-37(40)25(4)5)29-13-11-27(12-14-29)28-17-21-33(22-18-28)42-36(39)24(2)3/h6,8-9,11-23H,1-2,4H2,3,5H3.

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

[4-[4-[3-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 568.63 g/mol, XLogP of 7.47, 8 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-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118605751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).