2-O-[2-[[2-[3-(2,2-dimethylpropanoyloxy)propyl]-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-6-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-(2-methoxy-2-oxoacetyl)oxypropyl] 1-O-methyl oxalate

C48H65FO13 — CID 155156674

About 2-O-[2-[[2-[3-(2,2-dimethylpropanoyloxy)propyl]-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-6-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-(2-methoxy-2-oxoacetyl)oxypropyl] 1-O-methyl oxalate

2-O-[2-[[2-[3-(2,2-dimethylpropanoyloxy)propyl]-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-6-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-(2-methoxy-2-oxoacetyl)oxypropyl] 1-O-methyl oxalate (PubChem CID 155156674) has the molecular formula C48H65FO13 and a molecular weight of 869.03 g/mol. Its IUPAC name is 2-O-[2-[[2-[3-(2,2-dimethylpropanoyloxy)propyl]-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-6-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-(2-methoxy-2-oxoacetyl)oxypropyl] 1-O-methyl oxalate.

Molecular Properties

• Compound Name: 2-O-[2-[[2-[3-(2,2-dimethylpropanoyloxy)propyl]-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-6-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-(2-methoxy-2-oxoacetyl)oxypropyl] 1-O-methyl oxalate
• PubChem CID: 155156674
• Molecular Formula: C48H65FO13
• Molecular Weight: 869.03 g/mol
• Exact Mass: 868.44
• IUPAC Name: 2-O-[2-[[2-[3-(2,2-dimethylpropanoyloxy)propyl]-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-6-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-(2-methoxy-2-oxoacetyl)oxypropyl] 1-O-methyl oxalate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2F)cc(CCCOC(=O)C(C)(C)C)c1OCC(COC(=O)C(=O)OC)COC(=O)C(=O)OC
• InChI: InChI=1S/C48H65FO13/c1-9-10-11-14-32-17-19-34(20-18-32)35-21-22-39(40(49)27-35)38-25-36(15-12-23-58-42(50)31(2)3)41(37(26-38)16-13-24-59-47(55)48(4,5)6)60-28-33(29-61-45(53)43(51)56-7)30-62-46(54)44(52)57-8/h21-22,25-27,32-34H,2,9-20,23-24,28-30H2,1,3-8H3
• InChIKey: HWBFGNCCZHJJPW-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 167.03 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.03
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[[2-[3-(2,2-dimethylpropanoyloxy)propyl]-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-6-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-(2-methoxy-2-oxoacetyl)oxypropyl] 1-O-methyl oxalate?

The IUPAC name of 2-O-[2-[[2-[3-(2,2-dimethylpropanoyloxy)propyl]-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-6-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-(2-methoxy-2-oxoacetyl)oxypropyl] 1-O-methyl oxalate (CID 155156674) is 2-O-[2-[[2-[3-(2,2-dimethylpropanoyloxy)propyl]-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-6-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-(2-methoxy-2-oxoacetyl)oxypropyl] 1-O-methyl oxalate.

What is the SMILES notation for 2-O-[2-[[2-[3-(2,2-dimethylpropanoyloxy)propyl]-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-6-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-(2-methoxy-2-oxoacetyl)oxypropyl] 1-O-methyl oxalate?

The canonical SMILES for 2-O-[2-[[2-[3-(2,2-dimethylpropanoyloxy)propyl]-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-6-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-(2-methoxy-2-oxoacetyl)oxypropyl] 1-O-methyl oxalate is C=C(C)C(=O)OCCCc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2F)cc(CCCOC(=O)C(C)(C)C)c1OCC(COC(=O)C(=O)OC)COC(=O)C(=O)OC.

What is the InChIKey of 2-O-[2-[[2-[3-(2,2-dimethylpropanoyloxy)propyl]-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-6-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-(2-methoxy-2-oxoacetyl)oxypropyl] 1-O-methyl oxalate?

The InChIKey is HWBFGNCCZHJJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H65FO13/c1-9-10-11-14-32-17-19-34(20-18-32)35-21-22-39(40(49)27-35)38-25-36(15-12-23-58-42(50)31(2)3)41(37(26-38)16-13-24-59-47(55)48(4,5)6)60-28-33(29-61-45(53)43(51)56-7)30-62-46(54)44(52)57-8/h21-22,25-27,32-34H,2,9-20,23-24,28-30H2,1,3-8H3.

What are the key properties of 2-O-[2-[[2-[3-(2,2-dimethylpropanoyloxy)propyl]-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-6-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-(2-methoxy-2-oxoacetyl)oxypropyl] 1-O-methyl oxalate?

2-O-[2-[[2-[3-(2,2-dimethylpropanoyloxy)propyl]-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-6-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-(2-methoxy-2-oxoacetyl)oxypropyl] 1-O-methyl oxalate has a molecular weight of 869.03 g/mol, XLogP of 8.35, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[2-[[2-[3-(2,2-dimethylpropanoyloxy)propyl]-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-6-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-(2-methoxy-2-oxoacetyl)oxypropyl] 1-O-methyl oxalate is sourced from PubChem (CID 155156674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).