[4-[1-(3-chloropropyl)silinan-4-yl]cyclohexyl] 4-(fluoromethoxy)benzoate

C22H32ClFO3Si — CID 173330164

IUPAC[4-[1-(3-chloropropyl)silinan-4-yl]cyclohexyl] 4-(fluoromethoxy)benzoate
SMILESO=C(OC1CCC(C2CC[SiH](CCCCl)CC2)CC1)c1ccc(OCF)cc1
InChIInChI=1S/C22H32ClFO3Si/c23-12-1-13-28-14-10-18(11-15-28)17-2-8-21(9-3-17)27-22(25)19-4-6-20(7-5-19)26-16-24/h4-7,17-18,21,28H,1-3,8-16H2
InChIKeyXEQDOPXEXNNWTE-UHFFFAOYSA-N
MW427.03 g/mol
LogP5.97
Rot. Bonds8

About [4-[1-(3-chloropropyl)silinan-4-yl]cyclohexyl] 4-(fluoromethoxy)benzoate

[4-[1-(3-chloropropyl)silinan-4-yl]cyclohexyl] 4-(fluoromethoxy)benzoate (PubChem CID 173330164) has the molecular formula C22H32ClFO3Si and a molecular weight of 427.03 g/mol. Its IUPAC name is [4-[1-(3-chloropropyl)silinan-4-yl]cyclohexyl] 4-(fluoromethoxy)benzoate.

Molecular Properties

Compound Name[4-[1-(3-chloropropyl)silinan-4-yl]cyclohexyl] 4-(fluoromethoxy)benzoate
PubChem CID173330164
Molecular FormulaC22H32ClFO3Si
Molecular Weight427.03 g/mol
Exact Mass426.18
IUPAC Name[4-[1-(3-chloropropyl)silinan-4-yl]cyclohexyl] 4-(fluoromethoxy)benzoate
SMILESO=C(OC1CCC(C2CC[SiH](CCCCl)CC2)CC1)c1ccc(OCF)cc1
InChIInChI=1S/C22H32ClFO3Si/c23-12-1-13-28-14-10-18(11-15-28)17-2-8-21(9-3-17)27-22(25)19-4-6-20(7-5-19)26-16-24/h4-7,17-18,21,28H,1-3,8-16H2
InChIKeyXEQDOPXEXNNWTE-UHFFFAOYSA-N
XLogP5.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.03
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[4-[1-(3-chloropropyl)silinan-4-yl]phenyl] 4-(fluoromethoxy)benzoate
CID 123696162
[4-(1-propylsilinan-4-yl)cyclohexyl] 4-cyanobenzoate
CID 123376885
[4-[1-(3-methylbutyl)silinan-4-yl]cyclohexyl] 4-(trifluoromethyl)benzoate
CID 123910235
[4-[4-[4-(6-methoxycarbonyloxyhexoxy)benzoyl]oxycyclohexyl]cyclohexyl] 4-(6-methoxycarbonyloxyhexoxy)benzoate
CID 102155991
cyclopropyl 4-fluorobenzoate
CID 126986458
[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
CID 58019637
[4-[4-(fluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate
CID 121404115
cyclopentyl 4-fluorobenzoate
CID 579482
cyclopropyl 4-hydroxybenzoate
CID 175929910
(4-cyclohexylcyclohexyl) benzoate
CID 20686453
[4-[4-[2-(dioxiran-3-yl)ethyl]cyclohexyl]cyclohexyl] 4-chlorobenzoate
CID 139724803
(4-methylcyclohexyl) 4-[(4-methylphenoxy)methoxy]benzoate
CID 158315244

Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-chloropropyl)silinan-4-yl]cyclohexyl] 4-(fluoromethoxy)benzoate?
The IUPAC name of [4-[1-(3-chloropropyl)silinan-4-yl]cyclohexyl] 4-(fluoromethoxy)benzoate (CID 173330164) is [4-[1-(3-chloropropyl)silinan-4-yl]cyclohexyl] 4-(fluoromethoxy)benzoate.
What is the SMILES notation for [4-[1-(3-chloropropyl)silinan-4-yl]cyclohexyl] 4-(fluoromethoxy)benzoate?
The canonical SMILES for [4-[1-(3-chloropropyl)silinan-4-yl]cyclohexyl] 4-(fluoromethoxy)benzoate is O=C(OC1CCC(C2CC[SiH](CCCCl)CC2)CC1)c1ccc(OCF)cc1.
What is the InChIKey of [4-[1-(3-chloropropyl)silinan-4-yl]cyclohexyl] 4-(fluoromethoxy)benzoate?
The InChIKey is XEQDOPXEXNNWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClFO3Si/c23-12-1-13-28-14-10-18(11-15-28)17-2-8-21(9-3-17)27-22(25)19-4-6-20(7-5-19)26-16-24/h4-7,17-18,21,28H,1-3,8-16H2.
What are the key properties of [4-[1-(3-chloropropyl)silinan-4-yl]cyclohexyl] 4-(fluoromethoxy)benzoate?
[4-[1-(3-chloropropyl)silinan-4-yl]cyclohexyl] 4-(fluoromethoxy)benzoate has a molecular weight of 427.03 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-chloropropyl)silinan-4-yl]cyclohexyl] 4-(fluoromethoxy)benzoate is sourced from PubChem (CID 173330164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).