3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(1-methoxy-2-methylprop-2-enoxy)propyl]phenyl]propyl 2-methylprop-2-enoate

C54H77FO7 — CID 170063127

About 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(1-methoxy-2-methylprop-2-enoxy)propyl]phenyl]propyl 2-methylprop-2-enoate

3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(1-methoxy-2-methylprop-2-enoxy)propyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 170063127) has the molecular formula C54H77FO7 and a molecular weight of 857.20 g/mol. Its IUPAC name is 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(1-methoxy-2-methylprop-2-enoxy)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-pentylcyclohexyl)phenyl]phenyl]-3-[3-(1-methoxy-2-methylprop-2-enoxy)propyl]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 170063127
• Molecular Formula: C54H77FO7
• Molecular Weight: 857.20 g/mol
• Exact Mass: 856.57
• IUPAC Name: 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(1-methoxy-2-methylprop-2-enoxy)propyl]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)cc2CC)cc(CCCOC(OC)C(=C)C)c1OCCC(CO)(CO)CCC
• InChI: InChI=1S/C54H77FO7/c1-9-12-13-16-40-19-21-42(22-20-40)43-23-26-49(50(55)35-43)44-24-25-48(41(11-3)32-44)47-33-45(17-14-29-61-52(58)38(4)5)51(60-31-28-54(36-56,37-57)27-10-2)46(34-47)18-15-30-62-53(59-8)39(6)7/h23-26,32-35,40,42,53,56-57H,4,6,9-22,27-31,36-37H2,1-3,5,7-8H3
• InChIKey: JMTUFQVTPBQYRE-UHFFFAOYSA-N
• XLogP: 12.67
• TPSA: 94.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.20
LogP ≤ 5	12.67
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-pentylcyclohexyl)phenyl]phenyl]-3-[3-(1-methoxy-2-methylprop-2-enoxy)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-pentylcyclohexyl)phenyl]phenyl]-3-[3-(1-methoxy-2-methylprop-2-enoxy)propyl]phenyl]propyl 2-methylprop-2-enoate (CID 170063127) is 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(1-methoxy-2-methylprop-2-enoxy)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-pentylcyclohexyl)phenyl]phenyl]-3-[3-(1-methoxy-2-methylprop-2-enoxy)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-pentylcyclohexyl)phenyl]phenyl]-3-[3-(1-methoxy-2-methylprop-2-enoxy)propyl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)cc2CC)cc(CCCOC(OC)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-pentylcyclohexyl)phenyl]phenyl]-3-[3-(1-methoxy-2-methylprop-2-enoxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

The InChIKey is JMTUFQVTPBQYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H77FO7/c1-9-12-13-16-40-19-21-42(22-20-40)43-23-26-49(50(55)35-43)44-24-25-48(41(11-3)32-44)47-33-45(17-14-29-61-52(58)38(4)5)51(60-31-28-54(36-56,37-57)27-10-2)46(34-47)18-15-30-62-53(59-8)39(6)7/h23-26,32-35,40,42,53,56-57H,4,6,9-22,27-31,36-37H2,1-3,5,7-8H3.

What are the key properties of 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(1-methoxy-2-methylprop-2-enoxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(1-methoxy-2-methylprop-2-enoxy)propyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 857.20 g/mol, XLogP of 12.67, 28 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-pentylcyclohexyl)phenyl]phenyl]-3-[3-(1-methoxy-2-methylprop-2-enoxy)propyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 170063127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).