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

C53H75FO7 — CID 138735453

About 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(1-hydroxy-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-hydroxy-2-methylprop-2-enoxy)propyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 138735453) has the molecular formula C53H75FO7 and a molecular weight of 843.17 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-hydroxy-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-hydroxy-2-methylprop-2-enoxy)propyl]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 138735453
• Molecular Formula: C53H75FO7
• Molecular Weight: 843.17 g/mol
• Exact Mass: 842.55
• IUPAC Name: 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(1-hydroxy-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(O)C(=C)C)c1OCCC(CO)(CO)CCC
• InChI: InChI=1S/C53H75FO7/c1-8-11-12-15-39-18-20-41(21-19-39)42-22-25-48(49(54)34-42)43-23-24-47(40(10-3)31-43)46-32-44(16-13-28-60-51(57)37(4)5)50(59-30-27-53(35-55,36-56)26-9-2)45(33-46)17-14-29-61-52(58)38(6)7/h22-25,31-34,39,41,51,55-57H,4,6,8-21,26-30,35-36H2,1-3,5,7H3
• InChIKey: RNOUMMRNWQOVJR-UHFFFAOYSA-N
• XLogP: 12.01
• TPSA: 105.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 27
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.17
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	3
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-hydroxy-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-hydroxy-2-methylprop-2-enoxy)propyl]phenyl]propyl 2-methylprop-2-enoate (CID 138735453) is 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(1-hydroxy-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-hydroxy-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-hydroxy-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(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-pentylcyclohexyl)phenyl]phenyl]-3-[3-(1-hydroxy-2-methylprop-2-enoxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

The InChIKey is RNOUMMRNWQOVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H75FO7/c1-8-11-12-15-39-18-20-41(21-19-39)42-22-25-48(49(54)34-42)43-23-24-47(40(10-3)31-43)46-32-44(16-13-28-60-51(57)37(4)5)50(59-30-27-53(35-55,36-56)26-9-2)45(33-46)17-14-29-61-52(58)38(6)7/h22-25,31-34,39,41,51,55-57H,4,6,8-21,26-30,35-36H2,1-3,5,7H3.

What are the key properties of 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(1-hydroxy-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-hydroxy-2-methylprop-2-enoxy)propyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 843.17 g/mol, XLogP of 12.01, 27 rotatable bonds, 3 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-hydroxy-2-methylprop-2-enoxy)propyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 138735453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).