[6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(2-methylprop-2-enoyloxymethyl)hexyl] 2-(hydroxymethyl)prop-2-enoate

C37H51FO5 — CID 134245269

About [6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(2-methylprop-2-enoyloxymethyl)hexyl] 2-(hydroxymethyl)prop-2-enoate

[6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(2-methylprop-2-enoyloxymethyl)hexyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134245269) has the molecular formula C37H51FO5 and a molecular weight of 594.81 g/mol. Its IUPAC name is [6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(2-methylprop-2-enoyloxymethyl)hexyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(2-methylprop-2-enoyloxymethyl)hexyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 134245269
• Molecular Formula: C37H51FO5
• Molecular Weight: 594.81 g/mol
• Exact Mass: 594.37
• IUPAC Name: [6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(2-methylprop-2-enoyloxymethyl)hexyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(C)C(=O)OCC(CCCCC1CCC(CCc2ccc3cc(CCCCF)ccc3c2)CC1)COC(=O)C(=C)CO
• InChI: InChI=1S/C37H51FO5/c1-27(2)36(40)42-25-33(26-43-37(41)28(3)24-39)10-5-4-8-29-11-13-30(14-12-29)15-16-32-18-20-34-22-31(9-6-7-21-38)17-19-35(34)23-32/h17-20,22-23,29-30,33,39H,1,3-16,21,24-26H2,2H3
• InChIKey: BXHAOSOYEAQXGK-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.81
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 [6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(2-methylprop-2-enoyloxymethyl)hexyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(2-methylprop-2-enoyloxymethyl)hexyl] 2-(hydroxymethyl)prop-2-enoate (CID 134245269) is [6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(2-methylprop-2-enoyloxymethyl)hexyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(2-methylprop-2-enoyloxymethyl)hexyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(2-methylprop-2-enoyloxymethyl)hexyl] 2-(hydroxymethyl)prop-2-enoate is C=C(C)C(=O)OCC(CCCCC1CCC(CCc2ccc3cc(CCCCF)ccc3c2)CC1)COC(=O)C(=C)CO.

What is the InChIKey of [6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(2-methylprop-2-enoyloxymethyl)hexyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is BXHAOSOYEAQXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51FO5/c1-27(2)36(40)42-25-33(26-43-37(41)28(3)24-39)10-5-4-8-29-11-13-30(14-12-29)15-16-32-18-20-34-22-31(9-6-7-21-38)17-19-35(34)23-32/h17-20,22-23,29-30,33,39H,1,3-16,21,24-26H2,2H3.

What are the key properties of [6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(2-methylprop-2-enoyloxymethyl)hexyl] 2-(hydroxymethyl)prop-2-enoate?

[6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(2-methylprop-2-enoyloxymethyl)hexyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 594.81 g/mol, XLogP of 8.26, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(2-methylprop-2-enoyloxymethyl)hexyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134245269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).