[2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]phenoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propyl] 2-methylprop-2-enoate

C40H55FO6 — CID 155156211

About [2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]phenoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propyl] 2-methylprop-2-enoate

[2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]phenoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propyl] 2-methylprop-2-enoate (PubChem CID 155156211) has the molecular formula C40H55FO6 and a molecular weight of 650.87 g/mol. Its IUPAC name is [2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]phenoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]phenoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propyl] 2-methylprop-2-enoate
• PubChem CID: 155156211
• Molecular Formula: C40H55FO6
• Molecular Weight: 650.87 g/mol
• Exact Mass: 650.40
• IUPAC Name: [2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]phenoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=C)OCCCc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2F)ccc1OCC(CO)(CO)COC(=O)C(=C)C
• InChI: InChI=1S/C40H55FO6/c1-7-8-9-11-31-13-15-32(16-14-31)33-17-19-36(37(41)23-33)34-18-20-38(35(22-34)12-10-21-45-30(6)28(2)3)46-26-40(24-42,25-43)27-47-39(44)29(4)5/h17-20,22-23,31-32,42-43H,2,4,6-16,21,24-27H2,1,3,5H3
• InChIKey: VTYBLOBSLBIMQA-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.87
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]phenoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propyl] 2-methylprop-2-enoate?

The IUPAC name of [2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]phenoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propyl] 2-methylprop-2-enoate (CID 155156211) is [2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]phenoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propyl] 2-methylprop-2-enoate.

What is the SMILES notation for [2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]phenoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propyl] 2-methylprop-2-enoate?

The canonical SMILES for [2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]phenoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propyl] 2-methylprop-2-enoate is C=C(C)C(=C)OCCCc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2F)ccc1OCC(CO)(CO)COC(=O)C(=C)C.

What is the InChIKey of [2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]phenoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propyl] 2-methylprop-2-enoate?

The InChIKey is VTYBLOBSLBIMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55FO6/c1-7-8-9-11-31-13-15-32(16-14-31)33-17-19-36(37(41)23-33)34-18-20-38(35(22-34)12-10-21-45-30(6)28(2)3)46-26-40(24-42,25-43)27-47-39(44)29(4)5/h17-20,22-23,31-32,42-43H,2,4,6-16,21,24-27H2,1,3,5H3.

What are the key properties of [2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]phenoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propyl] 2-methylprop-2-enoate?

[2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]phenoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propyl] 2-methylprop-2-enoate has a molecular weight of 650.87 g/mol, XLogP of 8.85, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]phenoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 155156211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).