[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-methylprop-2-enoyloxymethyl)-3-(2-oxobutanoyloxy)propyl] 2-oxobutanoate

C61H72F2O11 — CID 155156434

About [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-methylprop-2-enoyloxymethyl)-3-(2-oxobutanoyloxy)propyl] 2-oxobutanoate

[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-methylprop-2-enoyloxymethyl)-3-(2-oxobutanoyloxy)propyl] 2-oxobutanoate (PubChem CID 155156434) has the molecular formula C61H72F2O11 and a molecular weight of 1019.23 g/mol. Its IUPAC name is [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-methylprop-2-enoyloxymethyl)-3-(2-oxobutanoyloxy)propyl] 2-oxobutanoate.

Molecular Properties

• Compound Name: [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-methylprop-2-enoyloxymethyl)-3-(2-oxobutanoyloxy)propyl] 2-oxobutanoate
• PubChem CID: 155156434
• Molecular Formula: C61H72F2O11
• Molecular Weight: 1019.23 g/mol
• Exact Mass: 1018.50
• IUPAC Name: [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-methylprop-2-enoyloxymethyl)-3-(2-oxobutanoyloxy)propyl] 2-oxobutanoate
• 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)CC)COC(=O)C(=O)CC
• InChI: InChI=1S/C61H72F2O11/c1-9-13-14-16-41-18-20-43(21-19-41)44-22-24-45(25-23-44)49-33-51(62)56(52(63)34-49)48-26-28-50(42(10-2)31-48)46-27-29-55(47(32-46)17-15-30-70-57(66)39(5)6)71-35-61(36-72-58(67)40(7)8,37-73-59(68)53(64)11-3)38-74-60(69)54(65)12-4/h22-29,31-34,41,43H,5,7,9-21,30,35-38H2,1-4,6,8H3
• InChIKey: NNWXDFPWNPVIFH-UHFFFAOYSA-N
• XLogP: 12.96
• TPSA: 148.57 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.23
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxobutanoyloxy)propyl] 2-oxobutanoate?

The IUPAC name of [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-methylprop-2-enoyloxymethyl)-3-(2-oxobutanoyloxy)propyl] 2-oxobutanoate (CID 155156434) is [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-methylprop-2-enoyloxymethyl)-3-(2-oxobutanoyloxy)propyl] 2-oxobutanoate.

What is the SMILES notation for [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-methylprop-2-enoyloxymethyl)-3-(2-oxobutanoyloxy)propyl] 2-oxobutanoate?

The canonical SMILES for [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-methylprop-2-enoyloxymethyl)-3-(2-oxobutanoyloxy)propyl] 2-oxobutanoate 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)CC)COC(=O)C(=O)CC.

What is the InChIKey of [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-methylprop-2-enoyloxymethyl)-3-(2-oxobutanoyloxy)propyl] 2-oxobutanoate?

The InChIKey is NNWXDFPWNPVIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H72F2O11/c1-9-13-14-16-41-18-20-43(21-19-41)44-22-24-45(25-23-44)49-33-51(62)56(52(63)34-49)48-26-28-50(42(10-2)31-48)46-27-29-55(47(32-46)17-15-30-70-57(66)39(5)6)71-35-61(36-72-58(67)40(7)8,37-73-59(68)53(64)11-3)38-74-60(69)54(65)12-4/h22-29,31-34,41,43H,5,7,9-21,30,35-38H2,1-4,6,8H3.

What are the key properties of [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-methylprop-2-enoyloxymethyl)-3-(2-oxobutanoyloxy)propyl] 2-oxobutanoate?

[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-methylprop-2-enoyloxymethyl)-3-(2-oxobutanoyloxy)propyl] 2-oxobutanoate has a molecular weight of 1019.23 g/mol, XLogP of 12.96, 28 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [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-methylprop-2-enoyloxymethyl)-3-(2-oxobutanoyloxy)propyl] 2-oxobutanoate is sourced from PubChem (CID 155156434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).