[2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate

C40H26O6 — CID 118605532

About [2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate

[2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate (PubChem CID 118605532) has the molecular formula C40H26O6 and a molecular weight of 602.64 g/mol. Its IUPAC name is [2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 118605532
• Molecular Formula: C40H26O6
• Molecular Weight: 602.64 g/mol
• Exact Mass: 602.17
• IUPAC Name: [2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
• SMILES: C=CC(=O)Oc1ccc(C#Cc2ccc(C#Cc3ccc(C#Cc4ccc(OC(=O)C=C)cc4)c(OC(=O)C(=C)C)c3)cc2)cc1
• InChI: InChI=1S/C40H26O6/c1-5-38(41)44-35-23-17-31(18-24-35)12-11-29-7-9-30(10-8-29)13-14-33-16-22-34(37(27-33)46-40(43)28(3)4)21-15-32-19-25-36(26-20-32)45-39(42)6-2/h5-10,16-20,22-27H,1-3H2,4H3
• InChIKey: IJCBQSLYGIWWBP-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.64
LogP ≤ 5	6.55
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 [2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate (CID 118605532) is [2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate.

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

The canonical SMILES for [2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate is C=CC(=O)Oc1ccc(C#Cc2ccc(C#Cc3ccc(C#Cc4ccc(OC(=O)C=C)cc4)c(OC(=O)C(=C)C)c3)cc2)cc1.

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

The InChIKey is IJCBQSLYGIWWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26O6/c1-5-38(41)44-35-23-17-31(18-24-35)12-11-29-7-9-30(10-8-29)13-14-33-16-22-34(37(27-33)46-40(43)28(3)4)21-15-32-19-25-36(26-20-32)45-39(42)6-2/h5-10,16-20,22-27H,1-3H2,4H3.

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

[2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 602.64 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118605532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).