[2-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-3-[2-(methoxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate

C35H51FO6 — CID 138711140

About [2-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-3-[2-(methoxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate

[2-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-3-[2-(methoxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 138711140) has the molecular formula C35H51FO6 and a molecular weight of 586.79 g/mol. Its IUPAC name is [2-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-3-[2-(methoxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-3-[2-(methoxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 138711140
• Molecular Formula: C35H51FO6
• Molecular Weight: 586.79 g/mol
• Exact Mass: 586.37
• IUPAC Name: [2-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-3-[2-(methoxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(CO)C(=O)OCC(COC(=O)C(=C)COC)c1ccc(C2CCC(C3CCC(CCCCC)CC3)CC2)cc1F
• InChI: InChI=1S/C35H51FO6/c1-5-6-7-8-26-9-11-27(12-10-26)28-13-15-29(16-14-28)30-17-18-32(33(36)19-30)31(22-41-34(38)24(2)20-37)23-42-35(39)25(3)21-40-4/h17-19,26-29,31,37H,2-3,5-16,20-23H2,1,4H3
• InChIKey: ITQHIMSQKDSFOY-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.79
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 [2-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-3-[2-(methoxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [2-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-3-[2-(methoxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate (CID 138711140) is [2-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-3-[2-(methoxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [2-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-3-[2-(methoxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [2-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-3-[2-(methoxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCC(COC(=O)C(=C)COC)c1ccc(C2CCC(C3CCC(CCCCC)CC3)CC2)cc1F.

What is the InChIKey of [2-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-3-[2-(methoxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is ITQHIMSQKDSFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51FO6/c1-5-6-7-8-26-9-11-27(12-10-26)28-13-15-29(16-14-28)30-17-18-32(33(36)19-30)31(22-41-34(38)24(2)20-37)23-42-35(39)25(3)21-40-4/h17-19,26-29,31,37H,2-3,5-16,20-23H2,1,4H3.

What are the key properties of [2-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-3-[2-(methoxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate?

[2-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-3-[2-(methoxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 586.79 g/mol, XLogP of 7.41, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-3-[2-(methoxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 138711140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).