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

C40H29FO8 — CID 118605926

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

[5-[2-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate (PubChem CID 118605926) has the molecular formula C40H29FO8 and a molecular weight of 656.66 g/mol. Its IUPAC name is [5-[2-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [5-[2-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
• PubChem CID: 118605926
• Molecular Formula: C40H29FO8
• Molecular Weight: 656.66 g/mol
• Exact Mass: 656.18
• IUPAC Name: [5-[2-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
• SMILES: C=CC(=O)Oc1ccc(-c2ccc(C#Cc3ccc(-c4ccc(OC(=O)C(=C)F)cc4)cc3OC(=O)C(=C)C)cc2OC(=O)C(=C)C)cc1
• InChI: InChI=1S/C40H29FO8/c1-7-37(42)46-32-19-15-29(16-20-32)34-21-9-27(22-36(34)49-39(44)25(4)5)8-10-30-11-12-31(23-35(30)48-38(43)24(2)3)28-13-17-33(18-14-28)47-40(45)26(6)41/h7,9,11-23H,1-2,4,6H2,3,5H3
• InChIKey: QQEMPBYUDDZCGT-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.66
LogP ≤ 5	7.86
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 [5-[2-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate?

The IUPAC name of [5-[2-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate (CID 118605926) is [5-[2-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate.

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

The canonical SMILES for [5-[2-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate is C=CC(=O)Oc1ccc(-c2ccc(C#Cc3ccc(-c4ccc(OC(=O)C(=C)F)cc4)cc3OC(=O)C(=C)C)cc2OC(=O)C(=C)C)cc1.

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

The InChIKey is QQEMPBYUDDZCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29FO8/c1-7-37(42)46-32-19-15-29(16-20-32)34-21-9-27(22-36(34)49-39(44)25(4)5)8-10-30-11-12-31(23-35(30)48-38(43)24(2)3)28-13-17-33(18-14-28)47-40(45)26(6)41/h7,9,11-23H,1-2,4,6H2,3,5H3.

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

[5-[2-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate has a molecular weight of 656.66 g/mol, XLogP of 7.86, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118605926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).