[5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[3-hydroxypropyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate

C39H56F2O3Si — CID 153277125

About [5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[3-hydroxypropyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate

[5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[3-hydroxypropyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate (PubChem CID 153277125) has the molecular formula C39H56F2O3Si and a molecular weight of 638.96 g/mol. Its IUPAC name is [5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[3-hydroxypropyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[3-hydroxypropyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate
• PubChem CID: 153277125
• Molecular Formula: C39H56F2O3Si
• Molecular Weight: 638.96 g/mol
• Exact Mass: 638.40
• IUPAC Name: [5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[3-hydroxypropyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCc1cc(-c2ccc(C3CCC(C4CCC(CCCCC)CC4)CC3)c(F)c2F)ccc1[Si](C)(C)CCCO
• InChI: InChI=1S/C39H56F2O3Si/c1-6-7-8-10-28-11-13-29(14-12-28)30-15-17-31(18-16-30)34-20-21-35(38(41)37(34)40)32-19-22-36(45(4,5)24-9-23-42)33(25-32)26-44-39(43)27(2)3/h19-22,25,28-31,42H,2,6-18,23-24,26H2,1,3-5H3
• InChIKey: KEYZSZMRKQSAQY-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.96
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[3-hydroxypropyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate?

The IUPAC name of [5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[3-hydroxypropyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate (CID 153277125) is [5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[3-hydroxypropyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate.

What is the SMILES notation for [5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[3-hydroxypropyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate?

The canonical SMILES for [5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[3-hydroxypropyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1cc(-c2ccc(C3CCC(C4CCC(CCCCC)CC4)CC3)c(F)c2F)ccc1[Si](C)(C)CCCO.

What is the InChIKey of [5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[3-hydroxypropyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate?

The InChIKey is KEYZSZMRKQSAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56F2O3Si/c1-6-7-8-10-28-11-13-29(14-12-28)30-15-17-31(18-16-30)34-20-21-35(38(41)37(34)40)32-19-22-36(45(4,5)24-9-23-42)33(25-32)26-44-39(43)27(2)3/h19-22,25,28-31,42H,2,6-18,23-24,26H2,1,3-5H3.

What are the key properties of [5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[3-hydroxypropyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate?

[5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[3-hydroxypropyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 638.96 g/mol, XLogP of 10.21, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[3-hydroxypropyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 153277125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).