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

C37H27FO6 — CID 118605685

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

[4-[4-[2-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 118605685) has the molecular formula C37H27FO6 and a molecular weight of 586.62 g/mol. Its IUPAC name is [4-[4-[2-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[4-[2-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 118605685
• Molecular Formula: C37H27FO6
• Molecular Weight: 586.62 g/mol
• Exact Mass: 586.18
• IUPAC Name: [4-[4-[2-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
• SMILES: C=CC(=O)Oc1cc(C#Cc2ccc(-c3ccc(OC(=O)C(=C)C)cc3)cc2)c(F)cc1-c1ccc(OC(=O)C(=C)C)cc1
• InChI: InChI=1S/C37H27FO6/c1-6-35(39)44-34-21-29(33(38)22-32(34)28-15-19-31(20-16-28)43-37(41)24(4)5)12-9-25-7-10-26(11-8-25)27-13-17-30(18-14-27)42-36(40)23(2)3/h6-8,10-11,13-22H,1-2,4H2,3,5H3
• InChIKey: OHZOWYRJMUIKMY-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.62
LogP ≤ 5	7.61
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-[2-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[4-[2-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate (CID 118605685) is [4-[4-[2-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate.

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

The canonical SMILES for [4-[4-[2-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate is C=CC(=O)Oc1cc(C#Cc2ccc(-c3ccc(OC(=O)C(=C)C)cc3)cc2)c(F)cc1-c1ccc(OC(=O)C(=C)C)cc1.

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

The InChIKey is OHZOWYRJMUIKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27FO6/c1-6-35(39)44-34-21-29(33(38)22-32(34)28-15-19-31(20-16-28)43-37(41)24(4)5)12-9-25-7-10-26(11-8-25)27-13-17-30(18-14-27)42-36(40)23(2)3/h6-8,10-11,13-22H,1-2,4H2,3,5H3.

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

[4-[4-[2-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 586.62 g/mol, XLogP of 7.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118605685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).