2-O-[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[2-(2-methoxyethoxy)-2-oxoacetyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-(2-methoxyethyl) oxalate

C63H76F2O15 — CID 155156295

About 2-O-[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[2-(2-methoxyethoxy)-2-oxoacetyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-(2-methoxyethyl) oxalate

2-O-[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[2-(2-methoxyethoxy)-2-oxoacetyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-(2-methoxyethyl) oxalate (PubChem CID 155156295) has the molecular formula C63H76F2O15 and a molecular weight of 1111.28 g/mol. Its IUPAC name is 2-O-[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[2-(2-methoxyethoxy)-2-oxoacetyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-(2-methoxyethyl) oxalate.

Molecular Properties

• Compound Name: 2-O-[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[2-(2-methoxyethoxy)-2-oxoacetyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-(2-methoxyethyl) oxalate
• PubChem CID: 155156295
• Molecular Formula: C63H76F2O15
• Molecular Weight: 1111.28 g/mol
• Exact Mass: 1110.52
• IUPAC Name: 2-O-[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[2-(2-methoxyethoxy)-2-oxoacetyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-(2-methoxyethyl) oxalate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3c(F)cc(-c4ccc(C5CCC(CCCCC)CC5)cc4)cc3F)cc2CC)ccc1OCC(COC(=O)C(=C)C)(COC(=O)C(=O)OCCOC)COC(=O)C(=O)OCCOC
• InChI: InChI=1S/C63H76F2O15/c1-9-11-12-14-43-16-18-45(19-17-43)46-20-22-47(23-21-46)51-35-53(64)56(54(65)36-51)50-24-26-52(44(10-2)33-50)48-25-27-55(49(34-48)15-13-28-74-57(66)41(3)4)77-37-63(38-78-58(67)42(5)6,39-79-61(70)59(68)75-31-29-72-7)40-80-62(71)60(69)76-32-30-73-8/h20-27,33-36,43,45H,3,5,9-19,28-32,37-40H2,1-2,4,6-8H3
• InChIKey: OFLKGHQIVSONLP-UHFFFAOYSA-N
• XLogP: 11.38
• TPSA: 185.49 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.28
LogP ≤ 5	11.38
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'}

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[2-(2-methoxyethoxy)-2-oxoacetyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-(2-methoxyethyl) oxalate?

The IUPAC name of 2-O-[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[2-(2-methoxyethoxy)-2-oxoacetyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-(2-methoxyethyl) oxalate (CID 155156295) is 2-O-[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[2-(2-methoxyethoxy)-2-oxoacetyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-(2-methoxyethyl) oxalate.

What is the SMILES notation for 2-O-[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[2-(2-methoxyethoxy)-2-oxoacetyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-(2-methoxyethyl) oxalate?

The canonical SMILES for 2-O-[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[2-(2-methoxyethoxy)-2-oxoacetyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-(2-methoxyethyl) oxalate is C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3c(F)cc(-c4ccc(C5CCC(CCCCC)CC5)cc4)cc3F)cc2CC)ccc1OCC(COC(=O)C(=C)C)(COC(=O)C(=O)OCCOC)COC(=O)C(=O)OCCOC.

What is the InChIKey of 2-O-[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[2-(2-methoxyethoxy)-2-oxoacetyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-(2-methoxyethyl) oxalate?

The InChIKey is OFLKGHQIVSONLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H76F2O15/c1-9-11-12-14-43-16-18-45(19-17-43)46-20-22-47(23-21-46)51-35-53(64)56(54(65)36-51)50-24-26-52(44(10-2)33-50)48-25-27-55(49(34-48)15-13-28-74-57(66)41(3)4)77-37-63(38-78-58(67)42(5)6,39-79-61(70)59(68)75-31-29-72-7)40-80-62(71)60(69)76-32-30-73-8/h20-27,33-36,43,45H,3,5,9-19,28-32,37-40H2,1-2,4,6-8H3.

What are the key properties of 2-O-[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[2-(2-methoxyethoxy)-2-oxoacetyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-(2-methoxyethyl) oxalate?

2-O-[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[2-(2-methoxyethoxy)-2-oxoacetyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-(2-methoxyethyl) oxalate has a molecular weight of 1111.28 g/mol, XLogP of 11.38, 30 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[2-(2-methoxyethoxy)-2-oxoacetyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-(2-methoxyethyl) oxalate is sourced from PubChem (CID 155156295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).