3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chloro-6-fluorophenoxy)benzaldehyde

C20H24ClFO3Si — CID 178141966

IUPAC3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chloro-6-fluorophenoxy)benzaldehyde
SMILESCC(C)(C)[Si](C)(C)OCc1cc(C=O)ccc1Oc1c(F)cccc1Cl
InChIInChI=1S/C20H24ClFO3Si/c1-20(2,3)26(4,5)24-13-15-11-14(12-23)9-10-18(15)25-19-16(21)7-6-8-17(19)22/h6-12H,13H2,1-5H3
InChIKeyVLOXHFMOIZHWMF-UHFFFAOYSA-N
MW394.95 g/mol
LogP6.61
Rot. Bonds6

About 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chloro-6-fluorophenoxy)benzaldehyde

3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chloro-6-fluorophenoxy)benzaldehyde (PubChem CID 178141966) has the molecular formula C20H24ClFO3Si and a molecular weight of 394.95 g/mol. Its IUPAC name is 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chloro-6-fluorophenoxy)benzaldehyde.

Molecular Properties

Compound Name3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chloro-6-fluorophenoxy)benzaldehyde
PubChem CID178141966
Molecular FormulaC20H24ClFO3Si
Molecular Weight394.95 g/mol
Exact Mass394.12
IUPAC Name3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chloro-6-fluorophenoxy)benzaldehyde
SMILESCC(C)(C)[Si](C)(C)OCc1cc(C=O)ccc1Oc1c(F)cccc1Cl
InChIInChI=1S/C20H24ClFO3Si/c1-20(2,3)26(4,5)24-13-15-11-14(12-23)9-10-18(15)25-19-16(21)7-6-8-17(19)22/h6-12H,13H2,1-5H3
InChIKeyVLOXHFMOIZHWMF-UHFFFAOYSA-N
XLogP6.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.95
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chloro-6-fluorophenoxy)benzaldehyde?
The IUPAC name of 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chloro-6-fluorophenoxy)benzaldehyde (CID 178141966) is 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chloro-6-fluorophenoxy)benzaldehyde.
What is the SMILES notation for 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chloro-6-fluorophenoxy)benzaldehyde?
The canonical SMILES for 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chloro-6-fluorophenoxy)benzaldehyde is CC(C)(C)[Si](C)(C)OCc1cc(C=O)ccc1Oc1c(F)cccc1Cl.
What is the InChIKey of 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chloro-6-fluorophenoxy)benzaldehyde?
The InChIKey is VLOXHFMOIZHWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFO3Si/c1-20(2,3)26(4,5)24-13-15-11-14(12-23)9-10-18(15)25-19-16(21)7-6-8-17(19)22/h6-12H,13H2,1-5H3.
What are the key properties of 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chloro-6-fluorophenoxy)benzaldehyde?
3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chloro-6-fluorophenoxy)benzaldehyde has a molecular weight of 394.95 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chloro-6-fluorophenoxy)benzaldehyde is sourced from PubChem (CID 178141966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).