[2-[[4-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(oxiran-2-yloxy)propyl] 4-methoxy-2-oxobutanoate

C45H59FO13 — CID 155156639

About [2-[[4-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(oxiran-2-yloxy)propyl] 4-methoxy-2-oxobutanoate

[2-[[4-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(oxiran-2-yloxy)propyl] 4-methoxy-2-oxobutanoate (PubChem CID 155156639) has the molecular formula C45H59FO13 and a molecular weight of 826.95 g/mol. Its IUPAC name is [2-[[4-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(oxiran-2-yloxy)propyl] 4-methoxy-2-oxobutanoate.

Molecular Properties

• Compound Name: [2-[[4-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(oxiran-2-yloxy)propyl] 4-methoxy-2-oxobutanoate
• PubChem CID: 155156639
• Molecular Formula: C45H59FO13
• Molecular Weight: 826.95 g/mol
• Exact Mass: 826.39
• IUPAC Name: [2-[[4-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(oxiran-2-yloxy)propyl] 4-methoxy-2-oxobutanoate
• SMILES: C=C(C)C(=O)Oc1cc(OCC(COC(=O)C(=O)CCOC)(COC(=O)C(=O)CCOC)COC2CO2)ccc1-c1ccc(C2CCC(CCCCCC)CC2)cc1F
• InChI: InChI=1S/C45H59FO13/c1-6-7-8-9-10-31-11-13-32(14-12-31)33-15-17-35(37(46)23-33)36-18-16-34(24-40(36)59-42(49)30(2)3)55-26-45(27-56-41-25-54-41,28-57-43(50)38(47)19-21-52-4)29-58-44(51)39(48)20-22-53-5/h15-18,23-24,31-32,41H,2,6-14,19-22,25-29H2,1,3-5H3
• InChIKey: KUYRJAHGVWVLKE-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 162.49 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.95
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(oxiran-2-yloxy)propyl] 4-methoxy-2-oxobutanoate?

The IUPAC name of [2-[[4-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(oxiran-2-yloxy)propyl] 4-methoxy-2-oxobutanoate (CID 155156639) is [2-[[4-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(oxiran-2-yloxy)propyl] 4-methoxy-2-oxobutanoate.

What is the SMILES notation for [2-[[4-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(oxiran-2-yloxy)propyl] 4-methoxy-2-oxobutanoate?

The canonical SMILES for [2-[[4-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(oxiran-2-yloxy)propyl] 4-methoxy-2-oxobutanoate is C=C(C)C(=O)Oc1cc(OCC(COC(=O)C(=O)CCOC)(COC(=O)C(=O)CCOC)COC2CO2)ccc1-c1ccc(C2CCC(CCCCCC)CC2)cc1F.

What is the InChIKey of [2-[[4-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(oxiran-2-yloxy)propyl] 4-methoxy-2-oxobutanoate?

The InChIKey is KUYRJAHGVWVLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59FO13/c1-6-7-8-9-10-31-11-13-32(14-12-31)33-15-17-35(37(46)23-33)36-18-16-34(24-40(36)59-42(49)30(2)3)55-26-45(27-56-41-25-54-41,28-57-43(50)38(47)19-21-52-4)29-58-44(51)39(48)20-22-53-5/h15-18,23-24,31-32,41H,2,6-14,19-22,25-29H2,1,3-5H3.

What are the key properties of [2-[[4-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(oxiran-2-yloxy)propyl] 4-methoxy-2-oxobutanoate?

[2-[[4-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(oxiran-2-yloxy)propyl] 4-methoxy-2-oxobutanoate has a molecular weight of 826.95 g/mol, XLogP of 7.25, 27 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(oxiran-2-yloxy)propyl] 4-methoxy-2-oxobutanoate is sourced from PubChem (CID 155156639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).