[2-[[4-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,6-bis[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]propyl] 2-(hydroxymethyl)prop-2-enoate

C62H79FO14 — CID 155300303

About [2-[[4-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,6-bis[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]propyl] 2-(hydroxymethyl)prop-2-enoate

[2-[[4-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,6-bis[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]propyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 155300303) has the molecular formula C62H79FO14 and a molecular weight of 1067.30 g/mol. Its IUPAC name is [2-[[4-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,6-bis[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]propyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[[4-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,6-bis[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]propyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 155300303
• Molecular Formula: C62H79FO14
• Molecular Weight: 1067.30 g/mol
• Exact Mass: 1066.55
• IUPAC Name: [2-[[4-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,6-bis[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]propyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)cc2CC)cc(CCCOC(=O)C(=C)C)c1OCC(COC(=O)C(=C)CO)(COC(=O)C(=C)CO)COC(=O)C(=C)CO
• InChI: InChI=1S/C62H79FO14/c1-10-12-13-16-45-19-21-47(22-20-45)48-23-26-54(55(63)32-48)49-24-25-53(46(11-2)29-49)52-30-50(17-14-27-72-57(67)40(3)4)56(51(31-52)18-15-28-73-58(68)41(5)6)74-36-62(37-75-59(69)42(7)33-64,38-76-60(70)43(8)34-65)39-77-61(71)44(9)35-66/h23-26,29-32,45,47,64-66H,3,5,7-22,27-28,33-39H2,1-2,4,6H3
• InChIKey: SPWOMXUCEHSSCF-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 201.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.30
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,6-bis[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]propyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [2-[[4-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,6-bis[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]propyl] 2-(hydroxymethyl)prop-2-enoate (CID 155300303) is [2-[[4-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,6-bis[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]propyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [2-[[4-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,6-bis[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]propyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [2-[[4-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,6-bis[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]propyl] 2-(hydroxymethyl)prop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)cc2CC)cc(CCCOC(=O)C(=C)C)c1OCC(COC(=O)C(=C)CO)(COC(=O)C(=C)CO)COC(=O)C(=C)CO.

What is the InChIKey of [2-[[4-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,6-bis[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]propyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is SPWOMXUCEHSSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H79FO14/c1-10-12-13-16-45-19-21-47(22-20-45)48-23-26-54(55(63)32-48)49-24-25-53(46(11-2)29-49)52-30-50(17-14-27-72-57(67)40(3)4)56(51(31-52)18-15-28-73-58(68)41(5)6)74-36-62(37-75-59(69)42(7)33-64,38-76-60(70)43(8)34-65)39-77-61(71)44(9)35-66/h23-26,29-32,45,47,64-66H,3,5,7-22,27-28,33-39H2,1-2,4,6H3.

What are the key properties of [2-[[4-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,6-bis[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]propyl] 2-(hydroxymethyl)prop-2-enoate?

[2-[[4-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,6-bis[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]propyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 1067.30 g/mol, XLogP of 10.32, 33 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,6-bis[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]propyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 155300303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).