[2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]-6-(3-sulfanylpropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2,2-dimethylpropanoate

C59H79FO9S — CID 155300407

About [2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]-6-(3-sulfanylpropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2,2-dimethylpropanoate

[2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]-6-(3-sulfanylpropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2,2-dimethylpropanoate (PubChem CID 155300407) has the molecular formula C59H79FO9S and a molecular weight of 983.34 g/mol. Its IUPAC name is [2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]-6-(3-sulfanylpropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]-6-(3-sulfanylpropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2,2-dimethylpropanoate
• PubChem CID: 155300407
• Molecular Formula: C59H79FO9S
• Molecular Weight: 983.34 g/mol
• Exact Mass: 982.54
• IUPAC Name: [2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]-6-(3-sulfanylpropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2,2-dimethylpropanoate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)c(CC)c2)cc(CCCS)c1OCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(C)(C)C
• InChI: InChI=1S/C59H79FO9S/c1-12-14-15-18-42-21-23-44(24-22-42)46-26-28-51(52(60)34-46)50-27-25-45(31-43(50)13-2)49-32-47(19-16-29-65-54(61)39(3)4)53(48(33-49)20-17-30-70)66-35-59(36-67-55(62)40(5)6,37-68-56(63)41(7)8)38-69-57(64)58(9,10)11/h25-28,31-34,42,44,70H,3,5,7,12-24,29-30,35-38H2,1-2,4,6,8-11H3
• InChIKey: QAMZMVOMECSMLB-UHFFFAOYSA-N
• XLogP: 13.68
• TPSA: 114.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.34
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]-6-(3-sulfanylpropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2,2-dimethylpropanoate?

The IUPAC name of [2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]-6-(3-sulfanylpropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2,2-dimethylpropanoate (CID 155300407) is [2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]-6-(3-sulfanylpropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]-6-(3-sulfanylpropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2,2-dimethylpropanoate?

The canonical SMILES for [2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]-6-(3-sulfanylpropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2,2-dimethylpropanoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)c(CC)c2)cc(CCCS)c1OCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(C)(C)C.

What is the InChIKey of [2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]-6-(3-sulfanylpropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2,2-dimethylpropanoate?

The InChIKey is QAMZMVOMECSMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H79FO9S/c1-12-14-15-18-42-21-23-44(24-22-42)46-26-28-51(52(60)34-46)50-27-25-45(31-43(50)13-2)49-32-47(19-16-29-65-54(61)39(3)4)53(48(33-49)20-17-30-70)66-35-59(36-67-55(62)40(5)6,37-68-56(63)41(7)8)38-69-57(64)58(9,10)11/h25-28,31-34,42,44,70H,3,5,7,12-24,29-30,35-38H2,1-2,4,6,8-11H3.

What are the key properties of [2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]-6-(3-sulfanylpropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2,2-dimethylpropanoate?

[2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]-6-(3-sulfanylpropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2,2-dimethylpropanoate has a molecular weight of 983.34 g/mol, XLogP of 13.68, 27 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]-6-(3-sulfanylpropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 155300407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).