[4-(difluoromethoxy)-3,5-difluorophenyl] 1-heptylsilinane-4-carboxylate

C20H28F4O3Si — CID 54217420

IUPAC[4-(difluoromethoxy)-3,5-difluorophenyl] 1-heptylsilinane-4-carboxylate
SMILESCCCCCCC[SiH]1CCC(C(=O)Oc2cc(F)c(OC(F)F)c(F)c2)CC1
InChIInChI=1S/C20H28F4O3Si/c1-2-3-4-5-6-9-28-10-7-14(8-11-28)19(25)26-15-12-16(21)18(17(22)13-15)27-20(23)24/h12-14,20,28H,2-11H2,1H3
InChIKeyQAERTXZCIQDMMI-UHFFFAOYSA-N
MW420.52 g/mol
LogP6.08
Rot. Bonds10

About [4-(difluoromethoxy)-3,5-difluorophenyl] 1-heptylsilinane-4-carboxylate

[4-(difluoromethoxy)-3,5-difluorophenyl] 1-heptylsilinane-4-carboxylate (PubChem CID 54217420) has the molecular formula C20H28F4O3Si and a molecular weight of 420.52 g/mol. Its IUPAC name is [4-(difluoromethoxy)-3,5-difluorophenyl] 1-heptylsilinane-4-carboxylate.

Molecular Properties

Compound Name[4-(difluoromethoxy)-3,5-difluorophenyl] 1-heptylsilinane-4-carboxylate
PubChem CID54217420
Molecular FormulaC20H28F4O3Si
Molecular Weight420.52 g/mol
Exact Mass420.17
IUPAC Name[4-(difluoromethoxy)-3,5-difluorophenyl] 1-heptylsilinane-4-carboxylate
SMILESCCCCCCC[SiH]1CCC(C(=O)Oc2cc(F)c(OC(F)F)c(F)c2)CC1
InChIInChI=1S/C20H28F4O3Si/c1-2-3-4-5-6-9-28-10-7-14(8-11-28)19(25)26-15-12-16(21)18(17(22)13-15)27-20(23)24/h12-14,20,28H,2-11H2,1H3
InChIKeyQAERTXZCIQDMMI-UHFFFAOYSA-N
XLogP6.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(difluoromethoxy)-3,5-difluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 20591361
[4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139869272
[4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139869881
(3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate
CID 18646075
4-[2-[4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]phenyl]-2-fluorophenyl]ethyl]-1-pentylsilinane
CID 22867214
[4-(difluoromethoxy)-3,5-difluorophenyl] 5-ethoxy-1,3-dioxane-2-carboxylate
CID 54525343
[4-(difluoromethoxy)-3,5-difluorophenyl] 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139867701
[4-(difluoromethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate
CID 3126273
(3,5-difluoro-4-methoxyphenyl) 4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139867899
[4-(difluoromethoxy)-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 20591362
(4-fluorophenyl) 2,6-difluoro-4-(1-pentylsilinan-4-yl)benzoate
CID 54356523
4-[4-(3,5-difluoro-4-nonan-2-yloxyphenyl)phenyl]-1-(4-fluoropentyl)silinane
CID 173311068

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-3,5-difluorophenyl] 1-heptylsilinane-4-carboxylate?
The IUPAC name of [4-(difluoromethoxy)-3,5-difluorophenyl] 1-heptylsilinane-4-carboxylate (CID 54217420) is [4-(difluoromethoxy)-3,5-difluorophenyl] 1-heptylsilinane-4-carboxylate.
What is the SMILES notation for [4-(difluoromethoxy)-3,5-difluorophenyl] 1-heptylsilinane-4-carboxylate?
The canonical SMILES for [4-(difluoromethoxy)-3,5-difluorophenyl] 1-heptylsilinane-4-carboxylate is CCCCCCC[SiH]1CCC(C(=O)Oc2cc(F)c(OC(F)F)c(F)c2)CC1.
What is the InChIKey of [4-(difluoromethoxy)-3,5-difluorophenyl] 1-heptylsilinane-4-carboxylate?
The InChIKey is QAERTXZCIQDMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F4O3Si/c1-2-3-4-5-6-9-28-10-7-14(8-11-28)19(25)26-15-12-16(21)18(17(22)13-15)27-20(23)24/h12-14,20,28H,2-11H2,1H3.
What are the key properties of [4-(difluoromethoxy)-3,5-difluorophenyl] 1-heptylsilinane-4-carboxylate?
[4-(difluoromethoxy)-3,5-difluorophenyl] 1-heptylsilinane-4-carboxylate has a molecular weight of 420.52 g/mol, XLogP of 6.08, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-3,5-difluorophenyl] 1-heptylsilinane-4-carboxylate is sourced from PubChem (CID 54217420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).