3-[4-ethyl-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[[5-(2-methylprop-2-enoyloxymethyl)-2-oxo-1,3-dioxan-5-yl]methoxy]phenyl]propyl 2-methylprop-2-enoate;3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenol

C67H88F2O9 — CID 158113163

About 3-[4-ethyl-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[[5-(2-methylprop-2-enoyloxymethyl)-2-oxo-1,3-dioxan-5-yl]methoxy]phenyl]propyl 2-methylprop-2-enoate;3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenol

3-[4-ethyl-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[[5-(2-methylprop-2-enoyloxymethyl)-2-oxo-1,3-dioxan-5-yl]methoxy]phenyl]propyl 2-methylprop-2-enoate;3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenol (PubChem CID 158113163) has the molecular formula C67H88F2O9 and a molecular weight of 1075.43 g/mol. Its IUPAC name is 3-[4-ethyl-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[[5-(2-methylprop-2-enoyloxymethyl)-2-oxo-1,3-dioxan-5-yl]methoxy]phenyl]propyl 2-methylprop-2-enoate;3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenol.

Molecular Properties

• Compound Name: 3-[4-ethyl-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[[5-(2-methylprop-2-enoyloxymethyl)-2-oxo-1,3-dioxan-5-yl]methoxy]phenyl]propyl 2-methylprop-2-enoate;3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenol
• PubChem CID: 158113163
• Molecular Formula: C67H88F2O9
• Molecular Weight: 1075.43 g/mol
• Exact Mass: 1074.64
• IUPAC Name: 3-[4-ethyl-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[[5-(2-methylprop-2-enoyloxymethyl)-2-oxo-1,3-dioxan-5-yl]methoxy]phenyl]propyl 2-methylprop-2-enoate;3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenol
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2F)c(CC)cc1OCC1(COC(=O)C(=C)C)COC(=O)OC1.CCCCCC1CCC(c2ccc(-c3ccc(O)cc3CC)c(F)c2)CC1
• InChI: InChI=1S/C42H55FO8.C25H33FO/c1-7-9-10-12-30-14-16-32(17-15-30)33-18-19-35(37(43)22-33)36-21-34(13-11-20-47-39(44)28(3)4)38(23-31(36)8-2)48-24-42(25-49-40(45)29(5)6)26-50-41(46)51-27-42;1-3-5-6-7-18-8-10-20(11-9-18)21-12-14-24(25(26)17-21)23-15-13-22(27)16-19(23)4-2/h18-19,21-23,30,32H,3,5,7-17,20,24-27H2,1-2,4,6H3;12-18,20,27H,3-11H2,1-2H3
• InChIKey: FQRJSDAXXAVQKM-UHFFFAOYSA-N
• XLogP: 17.23
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.43
LogP ≤ 5	17.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 3-[4-ethyl-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[[5-(2-methylprop-2-enoyloxymethyl)-2-oxo-1,3-dioxan-5-yl]methoxy]phenyl]propyl 2-methylprop-2-enoate;3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenol?

The IUPAC name of 3-[4-ethyl-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[[5-(2-methylprop-2-enoyloxymethyl)-2-oxo-1,3-dioxan-5-yl]methoxy]phenyl]propyl 2-methylprop-2-enoate;3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenol (CID 158113163) is 3-[4-ethyl-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[[5-(2-methylprop-2-enoyloxymethyl)-2-oxo-1,3-dioxan-5-yl]methoxy]phenyl]propyl 2-methylprop-2-enoate;3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenol.

What is the SMILES notation for 3-[4-ethyl-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[[5-(2-methylprop-2-enoyloxymethyl)-2-oxo-1,3-dioxan-5-yl]methoxy]phenyl]propyl 2-methylprop-2-enoate;3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenol?

The canonical SMILES for 3-[4-ethyl-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[[5-(2-methylprop-2-enoyloxymethyl)-2-oxo-1,3-dioxan-5-yl]methoxy]phenyl]propyl 2-methylprop-2-enoate;3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenol is C=C(C)C(=O)OCCCc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2F)c(CC)cc1OCC1(COC(=O)C(=C)C)COC(=O)OC1.CCCCCC1CCC(c2ccc(-c3ccc(O)cc3CC)c(F)c2)CC1.

What is the InChIKey of 3-[4-ethyl-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[[5-(2-methylprop-2-enoyloxymethyl)-2-oxo-1,3-dioxan-5-yl]methoxy]phenyl]propyl 2-methylprop-2-enoate;3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenol?

The InChIKey is FQRJSDAXXAVQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55FO8.C25H33FO/c1-7-9-10-12-30-14-16-32(17-15-30)33-18-19-35(37(43)22-33)36-21-34(13-11-20-47-39(44)28(3)4)38(23-31(36)8-2)48-24-42(25-49-40(45)29(5)6)26-50-41(46)51-27-42;1-3-5-6-7-18-8-10-20(11-9-18)21-12-14-24(25(26)17-21)23-15-13-22(27)16-19(23)4-2/h18-19,21-23,30,32H,3,5,7-17,20,24-27H2,1-2,4,6H3;12-18,20,27H,3-11H2,1-2H3.

What are the key properties of 3-[4-ethyl-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[[5-(2-methylprop-2-enoyloxymethyl)-2-oxo-1,3-dioxan-5-yl]methoxy]phenyl]propyl 2-methylprop-2-enoate;3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenol?

3-[4-ethyl-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[[5-(2-methylprop-2-enoyloxymethyl)-2-oxo-1,3-dioxan-5-yl]methoxy]phenyl]propyl 2-methylprop-2-enoate;3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenol has a molecular weight of 1075.43 g/mol, XLogP of 17.23, 25 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-ethyl-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[[5-(2-methylprop-2-enoyloxymethyl)-2-oxo-1,3-dioxan-5-yl]methoxy]phenyl]propyl 2-methylprop-2-enoate;3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenol is sourced from PubChem (CID 158113163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).