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

C39H28O6 — CID 118605590

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

[4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-prop-2-enoyloxyphenyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate (PubChem CID 118605590) has the molecular formula C39H28O6 and a molecular weight of 592.65 g/mol. Its IUPAC name is [4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-prop-2-enoyloxyphenyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-prop-2-enoyloxyphenyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 118605590
• Molecular Formula: C39H28O6
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.19
• IUPAC Name: [4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-prop-2-enoyloxyphenyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
• SMILES: C=CC(=O)Oc1cc(C#Cc2ccc(OC(=O)C(=C)C)cc2)ccc1-c1ccc(C#Cc2ccc(OC(=O)C(=C)C)cc2)cc1
• InChI: InChI=1S/C39H28O6/c1-6-37(40)45-36-25-31(10-9-30-15-22-34(23-16-30)44-39(42)27(4)5)17-24-35(36)32-18-11-28(12-19-32)7-8-29-13-20-33(21-14-29)43-38(41)26(2)3/h6,11-25H,1-2,4H2,3,5H3
• InChIKey: VKZAWMZXZFUUOF-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	7.21
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-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-prop-2-enoyloxyphenyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-prop-2-enoyloxyphenyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate (CID 118605590) is [4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-prop-2-enoyloxyphenyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate.

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

The canonical SMILES for [4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-prop-2-enoyloxyphenyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate is C=CC(=O)Oc1cc(C#Cc2ccc(OC(=O)C(=C)C)cc2)ccc1-c1ccc(C#Cc2ccc(OC(=O)C(=C)C)cc2)cc1.

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

The InChIKey is VKZAWMZXZFUUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28O6/c1-6-37(40)45-36-25-31(10-9-30-15-22-34(23-16-30)44-39(42)27(4)5)17-24-35(36)32-18-11-28(12-19-32)7-8-29-13-20-33(21-14-29)43-38(41)26(2)3/h6,11-25H,1-2,4H2,3,5H3.

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

[4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-prop-2-enoyloxyphenyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 592.65 g/mol, XLogP of 7.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-prop-2-enoyloxyphenyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118605590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).