2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-prop-2-enoxy-1-[4-(trifluoromethyl)-2-pyridinyl]-2H-pyrrol-5-one

C20H27F3N2O3Si — CID 123829342

IUPAC2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-prop-2-enoxy-1-[4-(trifluoromethyl)-2-pyridinyl]-2H-pyrrol-5-one
SMILESC=CCOC1=C(C)C(=O)N(c2cc(C(F)(F)F)ccn2)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H27F3N2O3Si/c1-8-11-27-16-13(2)17(26)25(18(16)28-29(6,7)19(3,4)5)15-12-14(9-10-24-15)20(21,22)23/h8-10,12,18H,1,11H2,2-7H3
InChIKeyVHMPNCDOPMZOKM-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.27
Rot. Bonds6

About 2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-prop-2-enoxy-1-[4-(trifluoromethyl)-2-pyridinyl]-2H-pyrrol-5-one

2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-prop-2-enoxy-1-[4-(trifluoromethyl)-2-pyridinyl]-2H-pyrrol-5-one (PubChem CID 123829342) has the molecular formula C20H27F3N2O3Si and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-prop-2-enoxy-1-[4-(trifluoromethyl)-2-pyridinyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-prop-2-enoxy-1-[4-(trifluoromethyl)-2-pyridinyl]-2H-pyrrol-5-one
PubChem CID123829342
Molecular FormulaC20H27F3N2O3Si
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC Name2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-prop-2-enoxy-1-[4-(trifluoromethyl)-2-pyridinyl]-2H-pyrrol-5-one
SMILESC=CCOC1=C(C)C(=O)N(c2cc(C(F)(F)F)ccn2)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H27F3N2O3Si/c1-8-11-27-16-13(2)17(26)25(18(16)28-29(6,7)19(3,4)5)15-12-14(9-10-24-15)20(21,22)23/h8-10,12,18H,1,11H2,2-7H3
InChIKeyVHMPNCDOPMZOKM-UHFFFAOYSA-N
XLogP5.27
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-prop-2-enoxy-1-[4-(trifluoromethyl)-2-pyridinyl]-2H-pyrrol-5-one?
The IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-prop-2-enoxy-1-[4-(trifluoromethyl)-2-pyridinyl]-2H-pyrrol-5-one (CID 123829342) is 2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-prop-2-enoxy-1-[4-(trifluoromethyl)-2-pyridinyl]-2H-pyrrol-5-one.
What is the SMILES notation for 2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-prop-2-enoxy-1-[4-(trifluoromethyl)-2-pyridinyl]-2H-pyrrol-5-one?
The canonical SMILES for 2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-prop-2-enoxy-1-[4-(trifluoromethyl)-2-pyridinyl]-2H-pyrrol-5-one is C=CCOC1=C(C)C(=O)N(c2cc(C(F)(F)F)ccn2)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-prop-2-enoxy-1-[4-(trifluoromethyl)-2-pyridinyl]-2H-pyrrol-5-one?
The InChIKey is VHMPNCDOPMZOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O3Si/c1-8-11-27-16-13(2)17(26)25(18(16)28-29(6,7)19(3,4)5)15-12-14(9-10-24-15)20(21,22)23/h8-10,12,18H,1,11H2,2-7H3.
What are the key properties of 2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-prop-2-enoxy-1-[4-(trifluoromethyl)-2-pyridinyl]-2H-pyrrol-5-one?
2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-prop-2-enoxy-1-[4-(trifluoromethyl)-2-pyridinyl]-2H-pyrrol-5-one has a molecular weight of 428.53 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-prop-2-enoxy-1-[4-(trifluoromethyl)-2-pyridinyl]-2H-pyrrol-5-one is sourced from PubChem (CID 123829342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).