2-O-[2-[(3,3-dimethyloxiran-2-yl)oxymethyl]-2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-[2-(2-methoxyethoxy)-2-oxoacetyl]oxypropyl] 1-O-(2-methoxyethyl) oxalate

C52H65FO15 — CID 155156861

About 2-O-[2-[(3,3-dimethyloxiran-2-yl)oxymethyl]-2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-[2-(2-methoxyethoxy)-2-oxoacetyl]oxypropyl] 1-O-(2-methoxyethyl) oxalate

2-O-[2-[(3,3-dimethyloxiran-2-yl)oxymethyl]-2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-[2-(2-methoxyethoxy)-2-oxoacetyl]oxypropyl] 1-O-(2-methoxyethyl) oxalate (PubChem CID 155156861) has the molecular formula C52H65FO15 and a molecular weight of 949.07 g/mol. Its IUPAC name is 2-O-[2-[(3,3-dimethyloxiran-2-yl)oxymethyl]-2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-[2-(2-methoxyethoxy)-2-oxoacetyl]oxypropyl] 1-O-(2-methoxyethyl) oxalate.

Molecular Properties

• Compound Name: 2-O-[2-[(3,3-dimethyloxiran-2-yl)oxymethyl]-2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-[2-(2-methoxyethoxy)-2-oxoacetyl]oxypropyl] 1-O-(2-methoxyethyl) oxalate
• PubChem CID: 155156861
• Molecular Formula: C52H65FO15
• Molecular Weight: 949.07 g/mol
• Exact Mass: 948.43
• IUPAC Name: 2-O-[2-[(3,3-dimethyloxiran-2-yl)oxymethyl]-2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-[2-(2-methoxyethoxy)-2-oxoacetyl]oxypropyl] 1-O-(2-methoxyethyl) oxalate
• SMILES: C=C(C)C(=O)Oc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2F)ccc1-c1ccc(OCC(COC(=O)C(=O)OCCOC)(COC(=O)C(=O)OCCOC)COC2OC2(C)C)cc1
• InChI: InChI=1S/C52H65FO15/c1-8-9-10-11-35-12-14-36(15-13-35)38-18-22-41(43(53)28-38)39-19-23-42(44(29-39)67-45(54)34(2)3)37-16-20-40(21-17-37)63-30-52(33-66-50-51(4,5)68-50,31-64-48(57)46(55)61-26-24-59-6)32-65-49(58)47(56)62-27-25-60-7/h16-23,28-29,35-36,50H,2,8-15,24-27,30-33H2,1,3-7H3
• InChIKey: WXFMGFUSLJGZGJ-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 180.95 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.07
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[(3,3-dimethyloxiran-2-yl)oxymethyl]-2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-[2-(2-methoxyethoxy)-2-oxoacetyl]oxypropyl] 1-O-(2-methoxyethyl) oxalate?

The IUPAC name of 2-O-[2-[(3,3-dimethyloxiran-2-yl)oxymethyl]-2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-[2-(2-methoxyethoxy)-2-oxoacetyl]oxypropyl] 1-O-(2-methoxyethyl) oxalate (CID 155156861) is 2-O-[2-[(3,3-dimethyloxiran-2-yl)oxymethyl]-2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-[2-(2-methoxyethoxy)-2-oxoacetyl]oxypropyl] 1-O-(2-methoxyethyl) oxalate.

What is the SMILES notation for 2-O-[2-[(3,3-dimethyloxiran-2-yl)oxymethyl]-2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-[2-(2-methoxyethoxy)-2-oxoacetyl]oxypropyl] 1-O-(2-methoxyethyl) oxalate?

The canonical SMILES for 2-O-[2-[(3,3-dimethyloxiran-2-yl)oxymethyl]-2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-[2-(2-methoxyethoxy)-2-oxoacetyl]oxypropyl] 1-O-(2-methoxyethyl) oxalate is C=C(C)C(=O)Oc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2F)ccc1-c1ccc(OCC(COC(=O)C(=O)OCCOC)(COC(=O)C(=O)OCCOC)COC2OC2(C)C)cc1.

What is the InChIKey of 2-O-[2-[(3,3-dimethyloxiran-2-yl)oxymethyl]-2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-[2-(2-methoxyethoxy)-2-oxoacetyl]oxypropyl] 1-O-(2-methoxyethyl) oxalate?

The InChIKey is WXFMGFUSLJGZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H65FO15/c1-8-9-10-11-35-12-14-36(15-13-35)38-18-22-41(43(53)28-38)39-19-23-42(44(29-39)67-45(54)34(2)3)37-16-20-40(21-17-37)63-30-52(33-66-50-51(4,5)68-50,31-64-48(57)46(55)61-26-24-59-6)32-65-49(58)47(56)62-27-25-60-7/h16-23,28-29,35-36,50H,2,8-15,24-27,30-33H2,1,3-7H3.

What are the key properties of 2-O-[2-[(3,3-dimethyloxiran-2-yl)oxymethyl]-2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-[2-(2-methoxyethoxy)-2-oxoacetyl]oxypropyl] 1-O-(2-methoxyethyl) oxalate?

2-O-[2-[(3,3-dimethyloxiran-2-yl)oxymethyl]-2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-[2-(2-methoxyethoxy)-2-oxoacetyl]oxypropyl] 1-O-(2-methoxyethyl) oxalate has a molecular weight of 949.07 g/mol, XLogP of 8.48, 25 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[2-[(3,3-dimethyloxiran-2-yl)oxymethyl]-2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-[2-(2-methoxyethoxy)-2-oxoacetyl]oxypropyl] 1-O-(2-methoxyethyl) oxalate is sourced from PubChem (CID 155156861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).