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

C22H26ClFO3Si — CID 123696162

IUPAC[4-[1-(3-chloropropyl)silinan-4-yl]phenyl] 4-(fluoromethoxy)benzoate
SMILESO=C(Oc1ccc(C2CC[SiH](CCCCl)CC2)cc1)c1ccc(OCF)cc1
InChIInChI=1S/C22H26ClFO3Si/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/h2-9,18,28H,1,10-16H2
InChIKeyNBMPCBFZDYDKDD-UHFFFAOYSA-N
MW420.98 g/mol
LogP5.95
Rot. Bonds8

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

[4-[1-(3-chloropropyl)silinan-4-yl]phenyl] 4-(fluoromethoxy)benzoate (PubChem CID 123696162) has the molecular formula C22H26ClFO3Si and a molecular weight of 420.98 g/mol. Its IUPAC name is [4-[1-(3-chloropropyl)silinan-4-yl]phenyl] 4-(fluoromethoxy)benzoate.

Molecular Properties

Compound Name[4-[1-(3-chloropropyl)silinan-4-yl]phenyl] 4-(fluoromethoxy)benzoate
PubChem CID123696162
Molecular FormulaC22H26ClFO3Si
Molecular Weight420.98 g/mol
Exact Mass420.13
IUPAC Name[4-[1-(3-chloropropyl)silinan-4-yl]phenyl] 4-(fluoromethoxy)benzoate
SMILESO=C(Oc1ccc(C2CC[SiH](CCCCl)CC2)cc1)c1ccc(OCF)cc1
InChIInChI=1S/C22H26ClFO3Si/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/h2-9,18,28H,1,10-16H2
InChIKeyNBMPCBFZDYDKDD-UHFFFAOYSA-N
XLogP5.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.98
LogP ≤ 55.95
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[1-(3-chloropropyl)silinan-4-yl]cyclohexyl] 4-(fluoromethoxy)benzoate
CID 173330164
[4-(trifluoromethyl)phenyl] 4-[1-(3-methylbutyl)silinan-4-yl]benzoate
CID 123144453
(4-fluorophenyl) 2,6-difluoro-4-(1-pentylsilinan-4-yl)benzoate
CID 54356523
(4-cyclohexylphenyl) 4-decoxybenzoate
CID 70557879
[4-(2-bromoacetyl)phenyl] 4-cyclopropylbenzoate
CID 87652015
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
(4-cyanophenyl) 4-cyclohexylbenzoate
CID 139383045
(4-fluorophenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate
CID 59790621
phenyl 4-[4-(phenoxymethoxy)cyclohexyl]benzoate
CID 20724479
[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 14765981
[4-(4-methylcyclohexyl)phenyl] 4-(2-oxobut-3-enoxy)benzoate
CID 121338868
[4-[4-(fluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate
CID 121404115

Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-chloropropyl)silinan-4-yl]phenyl] 4-(fluoromethoxy)benzoate?
The IUPAC name of [4-[1-(3-chloropropyl)silinan-4-yl]phenyl] 4-(fluoromethoxy)benzoate (CID 123696162) is [4-[1-(3-chloropropyl)silinan-4-yl]phenyl] 4-(fluoromethoxy)benzoate.
What is the SMILES notation for [4-[1-(3-chloropropyl)silinan-4-yl]phenyl] 4-(fluoromethoxy)benzoate?
The canonical SMILES for [4-[1-(3-chloropropyl)silinan-4-yl]phenyl] 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]phenyl] 4-(fluoromethoxy)benzoate?
The InChIKey is NBMPCBFZDYDKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFO3Si/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/h2-9,18,28H,1,10-16H2.
What are the key properties of [4-[1-(3-chloropropyl)silinan-4-yl]phenyl] 4-(fluoromethoxy)benzoate?
[4-[1-(3-chloropropyl)silinan-4-yl]phenyl] 4-(fluoromethoxy)benzoate has a molecular weight of 420.98 g/mol, XLogP of 5.95, 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]phenyl] 4-(fluoromethoxy)benzoate is sourced from PubChem (CID 123696162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).