(4-fluorophenyl) 2,6-difluoro-4-(1-pentylsilinan-4-yl)benzoate

C23H27F3O2Si — CID 54356523

IUPAC(4-fluorophenyl) 2,6-difluoro-4-(1-pentylsilinan-4-yl)benzoate
SMILESCCCCC[SiH]1CCC(c2cc(F)c(C(=O)Oc3ccc(F)cc3)c(F)c2)CC1
InChIInChI=1S/C23H27F3O2Si/c1-2-3-4-11-29-12-9-16(10-13-29)17-14-20(25)22(21(26)15-17)23(27)28-19-7-5-18(24)6-8-19/h5-8,14-16,29H,2-4,9-13H2,1H3
InChIKeyUJMHHQXWSSAWLF-UHFFFAOYSA-N
MW420.55 g/mol
LogP6.62
Rot. Bonds7

About (4-fluorophenyl) 2,6-difluoro-4-(1-pentylsilinan-4-yl)benzoate

(4-fluorophenyl) 2,6-difluoro-4-(1-pentylsilinan-4-yl)benzoate (PubChem CID 54356523) has the molecular formula C23H27F3O2Si and a molecular weight of 420.55 g/mol. Its IUPAC name is (4-fluorophenyl) 2,6-difluoro-4-(1-pentylsilinan-4-yl)benzoate.

Molecular Properties

Compound Name(4-fluorophenyl) 2,6-difluoro-4-(1-pentylsilinan-4-yl)benzoate
PubChem CID54356523
Molecular FormulaC23H27F3O2Si
Molecular Weight420.55 g/mol
Exact Mass420.17
IUPAC Name(4-fluorophenyl) 2,6-difluoro-4-(1-pentylsilinan-4-yl)benzoate
SMILESCCCCC[SiH]1CCC(c2cc(F)c(C(=O)Oc3ccc(F)cc3)c(F)c2)CC1
InChIInChI=1S/C23H27F3O2Si/c1-2-3-4-11-29-12-9-16(10-13-29)17-14-20(25)22(21(26)15-17)23(27)28-19-7-5-18(24)6-8-19/h5-8,14-16,29H,2-4,9-13H2,1H3
InChIKeyUJMHHQXWSSAWLF-UHFFFAOYSA-N
XLogP6.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-fluorophenyl)-1-heptylsilinane
CID 54037116
(4-fluorophenyl) 2,6-difluoro-4-pentylbenzoate
CID 54542932
4-(4-bromo-3-fluorophenyl)-1-pentylsilinane
CID 54737119
(4-fluorophenyl) 2,6-difluoro-4-(4-heptylcyclohexa-2,4-dien-1-yl)benzoate
CID 54444939
4-[3,5-difluoro-4-[(2S)-2-methylbutyl]phenyl]-1-heptylsilinane
CID 54554709
(5,6-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-pentylcyclohexyl)benzoate
CID 139854624
(4-methylphenyl) 2,6-difluoro-4-[4-(silylmethyl)cyclohexyl]benzoate
CID 123759954
(6,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate
CID 139853961
[4-(2,6-difluoro-4-propoxybenzoyl)oxyphenyl] 2,6-difluoro-4-propoxybenzoate
CID 102521110
(3,4-difluorophenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen
CID 159652850
[4-[1-(3-chloropropyl)silinan-4-yl]phenyl] 4-(fluoromethoxy)benzoate
CID 123696162
4-[4-(2,2-difluoroethoxy)phenyl]-1-heptylsilinane
CID 54164040

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 2,6-difluoro-4-(1-pentylsilinan-4-yl)benzoate?
The IUPAC name of (4-fluorophenyl) 2,6-difluoro-4-(1-pentylsilinan-4-yl)benzoate (CID 54356523) is (4-fluorophenyl) 2,6-difluoro-4-(1-pentylsilinan-4-yl)benzoate.
What is the SMILES notation for (4-fluorophenyl) 2,6-difluoro-4-(1-pentylsilinan-4-yl)benzoate?
The canonical SMILES for (4-fluorophenyl) 2,6-difluoro-4-(1-pentylsilinan-4-yl)benzoate is CCCCC[SiH]1CCC(c2cc(F)c(C(=O)Oc3ccc(F)cc3)c(F)c2)CC1.
What is the InChIKey of (4-fluorophenyl) 2,6-difluoro-4-(1-pentylsilinan-4-yl)benzoate?
The InChIKey is UJMHHQXWSSAWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3O2Si/c1-2-3-4-11-29-12-9-16(10-13-29)17-14-20(25)22(21(26)15-17)23(27)28-19-7-5-18(24)6-8-19/h5-8,14-16,29H,2-4,9-13H2,1H3.
What are the key properties of (4-fluorophenyl) 2,6-difluoro-4-(1-pentylsilinan-4-yl)benzoate?
(4-fluorophenyl) 2,6-difluoro-4-(1-pentylsilinan-4-yl)benzoate has a molecular weight of 420.55 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 2,6-difluoro-4-(1-pentylsilinan-4-yl)benzoate is sourced from PubChem (CID 54356523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).