3-O-[2-[[5-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-4-(2-methylprop-2-enoyloxy)butyl] 1-O-methyl propanedioate

C56H71FO13 — CID 155156094

About 3-O-[2-[[5-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-4-(2-methylprop-2-enoyloxy)butyl] 1-O-methyl propanedioate

3-O-[2-[[5-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-4-(2-methylprop-2-enoyloxy)butyl] 1-O-methyl propanedioate (PubChem CID 155156094) has the molecular formula C56H71FO13 and a molecular weight of 971.17 g/mol. Its IUPAC name is 3-O-[2-[[5-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-4-(2-methylprop-2-enoyloxy)butyl] 1-O-methyl propanedioate.

Molecular Properties

• Compound Name: 3-O-[2-[[5-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-4-(2-methylprop-2-enoyloxy)butyl] 1-O-methyl propanedioate
• PubChem CID: 155156094
• Molecular Formula: C56H71FO13
• Molecular Weight: 971.17 g/mol
• Exact Mass: 970.49
• IUPAC Name: 3-O-[2-[[5-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-4-(2-methylprop-2-enoyloxy)butyl] 1-O-methyl propanedioate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2F)c(CC)cc1OCC(CCOC(=O)C(=C)C)(COC(=O)CC(=O)OC)COC(=O)CC(=O)OC
• InChI: InChI=1S/C56H71FO13/c1-9-11-12-14-39-16-18-41(19-17-39)42-20-22-43(23-21-42)44-24-25-46(48(57)30-44)47-29-45(15-13-27-66-54(62)37(3)4)49(31-40(47)10-2)68-34-56(26-28-67-55(63)38(5)6,35-69-52(60)32-50(58)64-7)36-70-53(61)33-51(59)65-8/h20-25,29-31,39,41H,3,5,9-19,26-28,32-36H2,1-2,4,6-8H3
• InChIKey: XHNAKGMAELFVRB-UHFFFAOYSA-N
• XLogP: 10.72
• TPSA: 167.03 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.17
LogP ≤ 5	10.72
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-[[5-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-4-(2-methylprop-2-enoyloxy)butyl] 1-O-methyl propanedioate?

The IUPAC name of 3-O-[2-[[5-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-4-(2-methylprop-2-enoyloxy)butyl] 1-O-methyl propanedioate (CID 155156094) is 3-O-[2-[[5-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-4-(2-methylprop-2-enoyloxy)butyl] 1-O-methyl propanedioate.

What is the SMILES notation for 3-O-[2-[[5-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-4-(2-methylprop-2-enoyloxy)butyl] 1-O-methyl propanedioate?

The canonical SMILES for 3-O-[2-[[5-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-4-(2-methylprop-2-enoyloxy)butyl] 1-O-methyl propanedioate is C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2F)c(CC)cc1OCC(CCOC(=O)C(=C)C)(COC(=O)CC(=O)OC)COC(=O)CC(=O)OC.

What is the InChIKey of 3-O-[2-[[5-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-4-(2-methylprop-2-enoyloxy)butyl] 1-O-methyl propanedioate?

The InChIKey is XHNAKGMAELFVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H71FO13/c1-9-11-12-14-39-16-18-41(19-17-39)42-20-22-43(23-21-42)44-24-25-46(48(57)30-44)47-29-45(15-13-27-66-54(62)37(3)4)49(31-40(47)10-2)68-34-56(26-28-67-55(63)38(5)6,35-69-52(60)32-50(58)64-7)36-70-53(61)33-51(59)65-8/h20-25,29-31,39,41H,3,5,9-19,26-28,32-36H2,1-2,4,6-8H3.

What are the key properties of 3-O-[2-[[5-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-4-(2-methylprop-2-enoyloxy)butyl] 1-O-methyl propanedioate?

3-O-[2-[[5-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-4-(2-methylprop-2-enoyloxy)butyl] 1-O-methyl propanedioate has a molecular weight of 971.17 g/mol, XLogP of 10.72, 28 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[2-[[5-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-4-(2-methylprop-2-enoyloxy)butyl] 1-O-methyl propanedioate is sourced from PubChem (CID 155156094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).