[2-[2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate

C36H52F2O5 — CID 134246600

About [2-[2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate

[2-[2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134246600) has the molecular formula C36H52F2O5 and a molecular weight of 602.80 g/mol. Its IUPAC name is [2-[2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 134246600
• Molecular Formula: C36H52F2O5
• Molecular Weight: 602.80 g/mol
• Exact Mass: 602.38
• IUPAC Name: [2-[2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(C)C(=O)OCC(COC(=O)C(=C)CO)c1ccc(CCC2CCC(C3CCC(CCCCC)CC3)CC2)c(F)c1F
• InChI: InChI=1S/C36H52F2O5/c1-5-6-7-8-26-9-14-28(15-10-26)29-16-11-27(12-17-29)13-18-30-19-20-32(34(38)33(30)37)31(22-42-35(40)24(2)3)23-43-36(41)25(4)21-39/h19-20,26-29,31,39H,2,4-18,21-23H2,1,3H3
• InChIKey: GKLPUQXTBVCGRO-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.80
LogP ≤ 5	8.39
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 [2-[2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [2-[2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate (CID 134246600) is [2-[2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [2-[2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [2-[2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate is C=C(C)C(=O)OCC(COC(=O)C(=C)CO)c1ccc(CCC2CCC(C3CCC(CCCCC)CC3)CC2)c(F)c1F.

What is the InChIKey of [2-[2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is GKLPUQXTBVCGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52F2O5/c1-5-6-7-8-26-9-14-28(15-10-26)29-16-11-27(12-17-29)13-18-30-19-20-32(34(38)33(30)37)31(22-42-35(40)24(2)3)23-43-36(41)25(4)21-39/h19-20,26-29,31,39H,2,4-18,21-23H2,1,3H3.

What are the key properties of [2-[2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate?

[2-[2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 602.80 g/mol, XLogP of 8.39, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134246600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).