3-[5-[2-fluoro-4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate

C55H68F2O7 — CID 139377984

About 3-[5-[2-fluoro-4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate

3-[5-[2-fluoro-4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 139377984) has the molecular formula C55H68F2O7 and a molecular weight of 879.14 g/mol. Its IUPAC name is 3-[5-[2-fluoro-4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[5-[2-fluoro-4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 139377984
• Molecular Formula: C55H68F2O7
• Molecular Weight: 879.14 g/mol
• Exact Mass: 878.49
• IUPAC Name: 3-[5-[2-fluoro-4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(-c4ccc(C5CCC(CCCCC)CC5)cc4F)cc3)cc2F)cc(CCCOC(=O)C(=C)C)c1OCCC(C)(CO)CO
• InChI: InChI=1S/C55H68F2O7/c1-7-8-9-12-39-15-17-40(18-16-39)43-23-25-48(50(56)33-43)42-21-19-41(20-22-42)44-24-26-49(51(57)34-44)47-31-45(13-10-28-63-53(60)37(2)3)52(62-30-27-55(6,35-58)36-59)46(32-47)14-11-29-64-54(61)38(4)5/h19-26,31-34,39-40,58-59H,2,4,7-18,27-30,35-36H2,1,3,5-6H3
• InChIKey: BBXHNVZTESRISN-UHFFFAOYSA-N
• XLogP: 12.68
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.14
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 3-[5-[2-fluoro-4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[5-[2-fluoro-4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate (CID 139377984) is 3-[5-[2-fluoro-4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[5-[2-fluoro-4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[5-[2-fluoro-4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(-c4ccc(C5CCC(CCCCC)CC5)cc4F)cc3)cc2F)cc(CCCOC(=O)C(=C)C)c1OCCC(C)(CO)CO.

What is the InChIKey of 3-[5-[2-fluoro-4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

The InChIKey is BBXHNVZTESRISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H68F2O7/c1-7-8-9-12-39-15-17-40(18-16-39)43-23-25-48(50(56)33-43)42-21-19-41(20-22-42)44-24-26-49(51(57)34-44)47-31-45(13-10-28-63-53(60)37(2)3)52(62-30-27-55(6,35-58)36-59)46(32-47)14-11-29-64-54(61)38(4)5/h19-26,31-34,39-40,58-59H,2,4,7-18,27-30,35-36H2,1,3,5-6H3.

What are the key properties of 3-[5-[2-fluoro-4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

3-[5-[2-fluoro-4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 879.14 g/mol, XLogP of 12.68, 24 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-fluoro-4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 139377984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).