3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate

C59H77FO7 — CID 139377992

About 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate

3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 139377992) has the molecular formula C59H77FO7 and a molecular weight of 917.26 g/mol. Its IUPAC name is 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 139377992
• Molecular Formula: C59H77FO7
• Molecular Weight: 917.26 g/mol
• Exact Mass: 916.57
• IUPAC Name: 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(-c4ccc(C5CCC(CCCCC)CC5)cc4)cc3F)cc2CC)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)(CO)CCC
• InChI: InChI=1S/C59H77FO7/c1-8-11-12-15-43-18-20-45(21-19-43)46-22-24-47(25-23-46)48-26-29-54(55(60)38-48)49-27-28-53(44(10-3)35-49)52-36-50(16-13-32-66-57(63)41(4)5)56(65-34-31-59(39-61,40-62)30-9-2)51(37-52)17-14-33-67-58(64)42(6)7/h22-29,35-38,43,45,61-62H,4,6,8-21,30-34,39-40H2,1-3,5,7H3
• InChIKey: OWZUGXDKKSDJSK-UHFFFAOYSA-N
• XLogP: 13.89
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 27
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.26
LogP ≤ 5	13.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate (CID 139377992) is 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(-c4ccc(C5CCC(CCCCC)CC5)cc4)cc3F)cc2CC)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)(CO)CCC.

What is the InChIKey of 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

The InChIKey is OWZUGXDKKSDJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H77FO7/c1-8-11-12-15-43-18-20-45(21-19-43)46-22-24-47(25-23-46)48-26-29-54(55(60)38-48)49-27-28-53(44(10-3)35-49)52-36-50(16-13-32-66-57(63)41(4)5)56(65-34-31-59(39-61,40-62)30-9-2)51(37-52)17-14-33-67-58(64)42(6)7/h22-29,35-38,43,45,61-62H,4,6,8-21,30-34,39-40H2,1-3,5,7H3.

What are the key properties of 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 917.26 g/mol, XLogP of 13.89, 27 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 139377992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).