[5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[[5-hydroxy-4-(hydroxymethyl)pentyl]-dimethylsilyl]phenyl]methyl 2-methylprop-2-enoate

C42H62F2O4Si — CID 147607622

IUPAC[5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[[5-hydroxy-4-(hydroxymethyl)pentyl]-dimethylsilyl]phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(-c2ccc(C3CCC(C4CCC(CCCCC)CC4)CC3)c(F)c2F)ccc1[Si](C)(C)CCCC(CO)CO
InChIInChI=1S/C42H62F2O4Si/c1-6-7-8-10-30-12-14-32(15-13-30)33-16-18-34(19-17-33)37-21-22-38(41(44)40(37)43)35-20-23-39(36(25-35)28-48-42(47)29(2)3)49(4,5)24-9-11-31(26-45)27-46/h20-23,25,30-34,45-46H,2,6-19,24,26-28H2,1,3-5H3
InChIKeyGBJHRDUPMCBXSM-UHFFFAOYSA-N
MW697.04 g/mol
LogP10.21
Rot. Bonds17

About [5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[[5-hydroxy-4-(hydroxymethyl)pentyl]-dimethylsilyl]phenyl]methyl 2-methylprop-2-enoate

[5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[[5-hydroxy-4-(hydroxymethyl)pentyl]-dimethylsilyl]phenyl]methyl 2-methylprop-2-enoate (PubChem CID 147607622) has the molecular formula C42H62F2O4Si and a molecular weight of 697.04 g/mol. Its IUPAC name is [5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[[5-hydroxy-4-(hydroxymethyl)pentyl]-dimethylsilyl]phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[[5-hydroxy-4-(hydroxymethyl)pentyl]-dimethylsilyl]phenyl]methyl 2-methylprop-2-enoate
PubChem CID147607622
Molecular FormulaC42H62F2O4Si
Molecular Weight697.04 g/mol
Exact Mass696.44
IUPAC Name[5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[[5-hydroxy-4-(hydroxymethyl)pentyl]-dimethylsilyl]phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(-c2ccc(C3CCC(C4CCC(CCCCC)CC4)CC3)c(F)c2F)ccc1[Si](C)(C)CCCC(CO)CO
InChIInChI=1S/C42H62F2O4Si/c1-6-7-8-10-30-12-14-32(15-13-30)33-16-18-34(19-17-33)37-21-22-38(41(44)40(37)43)35-20-23-39(36(25-35)28-48-42(47)29(2)3)49(4,5)24-9-11-31(26-45)27-46/h20-23,25,30-34,45-46H,2,6-19,24,26-28H2,1,3-5H3
InChIKeyGBJHRDUPMCBXSM-UHFFFAOYSA-N
XLogP10.21
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.04
LogP ≤ 510.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

[5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[3-hydroxypropyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate
CID 153277125
[2-[[5-hydroxy-4-(hydroxymethyl)pentyl]-dimethylsilyl]-3-(2-methylprop-2-enoyloxymethyl)-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 153276925
[5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate
CID 153276887
2-[5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl 2-methylprop-2-enoate
CID 139377629
[5-[dimethyl-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]silyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
CID 153277148
[2-[[4-[3-fluoro-4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134246816
[5-[[2,3-difluoro-4-(4-pentylphenyl)phenyl]-dimethylsilyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
CID 153277038
3-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193477
3-[[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate
CID 153276964
2-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl 2-methylprop-2-enoate
CID 138735535
[5-[4-[4-[4-[butyl(dimethyl)silyl]cyclohexyl]phenyl]-2,3-difluorophenyl]-2-hydroxyphenyl]methyl 2-methylprop-2-enoate
CID 153277144
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67738242

Frequently Asked Questions

What is the IUPAC name of [5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[[5-hydroxy-4-(hydroxymethyl)pentyl]-dimethylsilyl]phenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[[5-hydroxy-4-(hydroxymethyl)pentyl]-dimethylsilyl]phenyl]methyl 2-methylprop-2-enoate (CID 147607622) is [5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[[5-hydroxy-4-(hydroxymethyl)pentyl]-dimethylsilyl]phenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[[5-hydroxy-4-(hydroxymethyl)pentyl]-dimethylsilyl]phenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[[5-hydroxy-4-(hydroxymethyl)pentyl]-dimethylsilyl]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)CCCC(CO)CO.
What is the InChIKey of [5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[[5-hydroxy-4-(hydroxymethyl)pentyl]-dimethylsilyl]phenyl]methyl 2-methylprop-2-enoate?
The InChIKey is GBJHRDUPMCBXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62F2O4Si/c1-6-7-8-10-30-12-14-32(15-13-30)33-16-18-34(19-17-33)37-21-22-38(41(44)40(37)43)35-20-23-39(36(25-35)28-48-42(47)29(2)3)49(4,5)24-9-11-31(26-45)27-46/h20-23,25,30-34,45-46H,2,6-19,24,26-28H2,1,3-5H3.
What are the key properties of [5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[[5-hydroxy-4-(hydroxymethyl)pentyl]-dimethylsilyl]phenyl]methyl 2-methylprop-2-enoate?
[5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[[5-hydroxy-4-(hydroxymethyl)pentyl]-dimethylsilyl]phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 697.04 g/mol, XLogP of 10.21, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[[5-hydroxy-4-(hydroxymethyl)pentyl]-dimethylsilyl]phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 147607622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).