4-[4-[[4-[difluoro-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)butyl]phenyl]methoxy]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]butyl 2-methylprop-2-enoate

C36H35F7O6 — CID 58480200

About 4-[4-[[4-[difluoro-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)butyl]phenyl]methoxy]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]butyl 2-methylprop-2-enoate

4-[4-[[4-[difluoro-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)butyl]phenyl]methoxy]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]butyl 2-methylprop-2-enoate (PubChem CID 58480200) has the molecular formula C36H35F7O6 and a molecular weight of 696.66 g/mol. Its IUPAC name is 4-[4-[[4-[difluoro-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)butyl]phenyl]methoxy]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]butyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 4-[4-[[4-[difluoro-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)butyl]phenyl]methoxy]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]butyl 2-methylprop-2-enoate
• PubChem CID: 58480200
• Molecular Formula: C36H35F7O6
• Molecular Weight: 696.66 g/mol
• Exact Mass: 696.23
• IUPAC Name: 4-[4-[[4-[difluoro-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)butyl]phenyl]methoxy]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]butyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCCc1ccc(C(F)(F)Oc2ccc(OC(F)(F)c3ccc(CCCCOC(=O)C(=C)C)cc3F)c(F)c2)c(F)c1
• InChI: InChI=1S/C36H35F7O6/c1-22(2)33(44)46-17-7-5-9-24-11-14-27(29(37)19-24)35(40,41)48-26-13-16-32(31(39)21-26)49-36(42,43)28-15-12-25(20-30(28)38)10-6-8-18-47-34(45)23(3)4/h11-16,19-21H,1,3,5-10,17-18H2,2,4H3
• InChIKey: KEHFHHMMCLYPLP-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.66
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[difluoro-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)butyl]phenyl]methoxy]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]butyl 2-methylprop-2-enoate?

The IUPAC name of 4-[4-[[4-[difluoro-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)butyl]phenyl]methoxy]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]butyl 2-methylprop-2-enoate (CID 58480200) is 4-[4-[[4-[difluoro-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)butyl]phenyl]methoxy]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]butyl 2-methylprop-2-enoate.

What is the SMILES notation for 4-[4-[[4-[difluoro-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)butyl]phenyl]methoxy]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]butyl 2-methylprop-2-enoate?

The canonical SMILES for 4-[4-[[4-[difluoro-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)butyl]phenyl]methoxy]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCc1ccc(C(F)(F)Oc2ccc(OC(F)(F)c3ccc(CCCCOC(=O)C(=C)C)cc3F)c(F)c2)c(F)c1.

What is the InChIKey of 4-[4-[[4-[difluoro-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)butyl]phenyl]methoxy]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]butyl 2-methylprop-2-enoate?

The InChIKey is KEHFHHMMCLYPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F7O6/c1-22(2)33(44)46-17-7-5-9-24-11-14-27(29(37)19-24)35(40,41)48-26-13-16-32(31(39)21-26)49-36(42,43)28-15-12-25(20-30(28)38)10-6-8-18-47-34(45)23(3)4/h11-16,19-21H,1,3,5-10,17-18H2,2,4H3.

What are the key properties of 4-[4-[[4-[difluoro-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)butyl]phenyl]methoxy]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]butyl 2-methylprop-2-enoate?

4-[4-[[4-[difluoro-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)butyl]phenyl]methoxy]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]butyl 2-methylprop-2-enoate has a molecular weight of 696.66 g/mol, XLogP of 9.24, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[difluoro-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)butyl]phenyl]methoxy]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]butyl 2-methylprop-2-enoate is sourced from PubChem (CID 58480200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).