[4-[2-[2,3-difluoro-4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate

C42H30F2O6 — CID 123777068

About [4-[2-[2,3-difluoro-4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate

[4-[2-[2,3-difluoro-4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate (PubChem CID 123777068) has the molecular formula C42H30F2O6 and a molecular weight of 668.69 g/mol. Its IUPAC name is [4-[2-[2,3-difluoro-4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[2-[2,3-difluoro-4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate
• PubChem CID: 123777068
• Molecular Formula: C42H30F2O6
• Molecular Weight: 668.69 g/mol
• Exact Mass: 668.20
• IUPAC Name: [4-[2-[2,3-difluoro-4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate
• SMILES: C=CC(=O)Oc1cc(C#Cc2ccc(COC(=O)C(=C)C)cc2)c(F)c(F)c1-c1ccc(C#Cc2ccc(C=COC(=O)C(=C)C)cc2)cc1
• InChI: InChI=1S/C42H30F2O6/c1-6-37(45)50-36-25-35(22-19-30-13-15-33(16-14-30)26-49-42(47)28(4)5)39(43)40(44)38(36)34-20-17-31(18-21-34)8-7-29-9-11-32(12-10-29)23-24-48-41(46)27(2)3/h6,9-18,20-21,23-25H,1-2,4,26H2,3,5H3
• InChIKey: NWYLPZJESPRASQ-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.69
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[2,3-difluoro-4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate?

The IUPAC name of [4-[2-[2,3-difluoro-4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate (CID 123777068) is [4-[2-[2,3-difluoro-4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate.

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

The canonical SMILES for [4-[2-[2,3-difluoro-4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate is C=CC(=O)Oc1cc(C#Cc2ccc(COC(=O)C(=C)C)cc2)c(F)c(F)c1-c1ccc(C#Cc2ccc(C=COC(=O)C(=C)C)cc2)cc1.

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

The InChIKey is NWYLPZJESPRASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30F2O6/c1-6-37(45)50-36-25-35(22-19-30-13-15-33(16-14-30)26-49-42(47)28(4)5)39(43)40(44)38(36)34-20-17-31(18-21-34)8-7-29-9-11-32(12-10-29)23-24-48-41(46)27(2)3/h6,9-18,20-21,23-25H,1-2,4,26H2,3,5H3.

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

[4-[2-[2,3-difluoro-4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 668.69 g/mol, XLogP of 8.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2,3-difluoro-4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 123777068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).