2-[5-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(3-hydroxypropyl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate

C44H55FO7 — CID 134193849

About 2-[5-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(3-hydroxypropyl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate

2-[5-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(3-hydroxypropyl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 134193849) has the molecular formula C44H55FO7 and a molecular weight of 714.91 g/mol. Its IUPAC name is 2-[5-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(3-hydroxypropyl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[5-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(3-hydroxypropyl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 134193849
• Molecular Formula: C44H55FO7
• Molecular Weight: 714.91 g/mol
• Exact Mass: 714.39
• IUPAC Name: 2-[5-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(3-hydroxypropyl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2F)c(OCCOC(=O)C(=C)C)cc1CCCO
• InChI: InChI=1S/C44H55FO7/c1-6-7-8-10-32-12-14-33(15-13-32)34-16-18-35(19-17-34)36-20-21-38(40(45)27-36)39-29-41(49-23-25-51-43(47)30(2)3)37(11-9-22-46)28-42(39)50-24-26-52-44(48)31(4)5/h16-21,27-29,32-33,46H,2,4,6-15,22-26H2,1,3,5H3
• InChIKey: WXODWRDHLXIXMS-UHFFFAOYSA-N
• XLogP: 9.93
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.91
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	1
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 2-[5-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(3-hydroxypropyl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[5-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(3-hydroxypropyl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate (CID 134193849) is 2-[5-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(3-hydroxypropyl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[5-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(3-hydroxypropyl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[5-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(3-hydroxypropyl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2F)c(OCCOC(=O)C(=C)C)cc1CCCO.

What is the InChIKey of 2-[5-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(3-hydroxypropyl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate?

The InChIKey is WXODWRDHLXIXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55FO7/c1-6-7-8-10-32-12-14-33(15-13-32)34-16-18-35(19-17-34)36-20-21-38(40(45)27-36)39-29-41(49-23-25-51-43(47)30(2)3)37(11-9-22-46)28-42(39)50-24-26-52-44(48)31(4)5/h16-21,27-29,32-33,46H,2,4,6-15,22-26H2,1,3,5H3.

What are the key properties of 2-[5-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(3-hydroxypropyl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate?

2-[5-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(3-hydroxypropyl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 714.91 g/mol, XLogP of 9.93, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(3-hydroxypropyl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 134193849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).