(E)-4-[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-2-chlorophenyl]pent-3-en-2-one;(E)-4-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]pent-3-en-2-one

C39H53Cl2N5O6Si2 — CID 159989517

IUPAC(E)-4-[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-2-chlorophenyl]pent-3-en-2-one;(E)-4-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]pent-3-en-2-one
SMILESCC(=O)/C=C(\C)c1ccc(-c2nnc(CO[Si](C)(C)C(C)(C)C)o2)cc1Cl.CC(=O)/C=C(\C)c1ncc(-c2nnc(CO[Si](C)(C)C(C)(C)C)o2)cc1Cl
InChIInChI=1S/C20H27ClN2O3Si.C19H26ClN3O3Si/c1-13(10-14(2)24)16-9-8-15(11-17(16)21)19-23-22-18(26-19)12-25-27(6,7)20(3,4)5;1-12(8-13(2)24)17-15(20)9-14(10-21-17)18-23-22-16(26-18)11-25-27(6,7)19(3,4)5/h8-11H,12H2,1-7H3;8-10H,11H2,1-7H3/b13-10+;12-8+
InChIKeyOGTRQVLXGSNEMO-CVNCHRTDSA-N
MW814.96 g/mol
LogP11.20
Rot. Bonds12

About (E)-4-[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-2-chlorophenyl]pent-3-en-2-one;(E)-4-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]pent-3-en-2-one

(E)-4-[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-2-chlorophenyl]pent-3-en-2-one;(E)-4-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]pent-3-en-2-one (PubChem CID 159989517) has the molecular formula C39H53Cl2N5O6Si2 and a molecular weight of 814.96 g/mol. Its IUPAC name is (E)-4-[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-2-chlorophenyl]pent-3-en-2-one;(E)-4-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-2-chlorophenyl]pent-3-en-2-one;(E)-4-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]pent-3-en-2-one
PubChem CID159989517
Molecular FormulaC39H53Cl2N5O6Si2
Molecular Weight814.96 g/mol
Exact Mass813.29
IUPAC Name(E)-4-[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-2-chlorophenyl]pent-3-en-2-one;(E)-4-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]pent-3-en-2-one
SMILESCC(=O)/C=C(\C)c1ccc(-c2nnc(CO[Si](C)(C)C(C)(C)C)o2)cc1Cl.CC(=O)/C=C(\C)c1ncc(-c2nnc(CO[Si](C)(C)C(C)(C)C)o2)cc1Cl
InChIInChI=1S/C20H27ClN2O3Si.C19H26ClN3O3Si/c1-13(10-14(2)24)16-9-8-15(11-17(16)21)19-23-22-18(26-19)12-25-27(6,7)20(3,4)5;1-12(8-13(2)24)17-15(20)9-14(10-21-17)18-23-22-16(26-18)11-25-27(6,7)19(3,4)5/h8-11H,12H2,1-7H3;8-10H,11H2,1-7H3/b13-10+;12-8+
InChIKeyOGTRQVLXGSNEMO-CVNCHRTDSA-N
XLogP11.20
TPSA143.33 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.96
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-2-chlorophenyl]pent-3-en-2-one;(E)-4-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]pent-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-2-chlorophenyl]pent-3-en-2-one;(E)-4-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]pent-3-en-2-one?
The IUPAC name of (E)-4-[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-2-chlorophenyl]pent-3-en-2-one;(E)-4-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]pent-3-en-2-one (CID 159989517) is (E)-4-[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-2-chlorophenyl]pent-3-en-2-one;(E)-4-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]pent-3-en-2-one.
What is the SMILES notation for (E)-4-[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-2-chlorophenyl]pent-3-en-2-one;(E)-4-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]pent-3-en-2-one?
The canonical SMILES for (E)-4-[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-2-chlorophenyl]pent-3-en-2-one;(E)-4-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]pent-3-en-2-one is CC(=O)/C=C(\C)c1ccc(-c2nnc(CO[Si](C)(C)C(C)(C)C)o2)cc1Cl.CC(=O)/C=C(\C)c1ncc(-c2nnc(CO[Si](C)(C)C(C)(C)C)o2)cc1Cl.
What is the InChIKey of (E)-4-[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-2-chlorophenyl]pent-3-en-2-one;(E)-4-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]pent-3-en-2-one?
The InChIKey is OGTRQVLXGSNEMO-CVNCHRTDSA-N. The full InChI is InChI=1S/C20H27ClN2O3Si.C19H26ClN3O3Si/c1-13(10-14(2)24)16-9-8-15(11-17(16)21)19-23-22-18(26-19)12-25-27(6,7)20(3,4)5;1-12(8-13(2)24)17-15(20)9-14(10-21-17)18-23-22-16(26-18)11-25-27(6,7)19(3,4)5/h8-11H,12H2,1-7H3;8-10H,11H2,1-7H3/b13-10+;12-8+.
What are the key properties of (E)-4-[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-2-chlorophenyl]pent-3-en-2-one;(E)-4-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]pent-3-en-2-one?
(E)-4-[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-2-chlorophenyl]pent-3-en-2-one;(E)-4-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]pent-3-en-2-one has a molecular weight of 814.96 g/mol, XLogP of 11.20, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-2-chlorophenyl]pent-3-en-2-one;(E)-4-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]pent-3-en-2-one is sourced from PubChem (CID 159989517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).