5-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pentane-1,4-dione

C25H30ClFO5Si — CID 166020653

IUPAC5-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pentane-1,4-dione
SMILESCC1(c2ccc(Cl)cc2F)Oc2cccc(C(=O)CCC(=O)CO[Si](C)(C)C(C)(C)C)c2O1
InChIInChI=1S/C25H30ClFO5Si/c1-24(2,3)33(5,6)30-15-17(28)11-13-21(29)18-8-7-9-22-23(18)32-25(4,31-22)19-12-10-16(26)14-20(19)27/h7-10,12,14H,11,13,15H2,1-6H3
InChIKeyIGEDZWDYFJBGIU-UHFFFAOYSA-N
MW493.05 g/mol
LogP6.68
Rot. Bonds8

About 5-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pentane-1,4-dione

5-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pentane-1,4-dione (PubChem CID 166020653) has the molecular formula C25H30ClFO5Si and a molecular weight of 493.05 g/mol. Its IUPAC name is 5-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pentane-1,4-dione.

Molecular Properties

Compound Name5-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pentane-1,4-dione
PubChem CID166020653
Molecular FormulaC25H30ClFO5Si
Molecular Weight493.05 g/mol
Exact Mass492.15
IUPAC Name5-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pentane-1,4-dione
SMILESCC1(c2ccc(Cl)cc2F)Oc2cccc(C(=O)CCC(=O)CO[Si](C)(C)C(C)(C)C)c2O1
InChIInChI=1S/C25H30ClFO5Si/c1-24(2,3)33(5,6)30-15-17(28)11-13-21(29)18-8-7-9-22-23(18)32-25(4,31-22)19-12-10-16(26)14-20(19)27/h7-10,12,14H,11,13,15H2,1-6H3
InChIKeyIGEDZWDYFJBGIU-UHFFFAOYSA-N
XLogP6.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.05
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pentane-1,4-dione?
The IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pentane-1,4-dione (CID 166020653) is 5-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pentane-1,4-dione.
What is the SMILES notation for 5-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pentane-1,4-dione?
The canonical SMILES for 5-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pentane-1,4-dione is CC1(c2ccc(Cl)cc2F)Oc2cccc(C(=O)CCC(=O)CO[Si](C)(C)C(C)(C)C)c2O1.
What is the InChIKey of 5-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pentane-1,4-dione?
The InChIKey is IGEDZWDYFJBGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFO5Si/c1-24(2,3)33(5,6)30-15-17(28)11-13-21(29)18-8-7-9-22-23(18)32-25(4,31-22)19-12-10-16(26)14-20(19)27/h7-10,12,14H,11,13,15H2,1-6H3.
What are the key properties of 5-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pentane-1,4-dione?
5-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pentane-1,4-dione has a molecular weight of 493.05 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pentane-1,4-dione is sourced from PubChem (CID 166020653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).