(E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]but-2-enoic acid;(E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]prop-2-enoic acid

C35H46Cl2N6O8Si2 — CID 162056940

IUPAC(E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]but-2-enoic acid;(E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]prop-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ncc(-c2nnc(CO[Si](C)(C)C(C)(C)C)o2)cc1Cl.CC(C)(C)[Si](C)(C)OCc1nnc(-c2cnc(/C=C/C(=O)O)c(Cl)c2)o1
InChIInChI=1S/C18H24ClN3O4Si.C17H22ClN3O4Si/c1-11(7-15(23)24)16-13(19)8-12(9-20-16)17-22-21-14(26-17)10-25-27(5,6)18(2,3)4;1-17(2,3)26(4,5)24-10-14-20-21-16(25-14)11-8-12(18)13(19-9-11)6-7-15(22)23/h7-9H,10H2,1-6H3,(H,23,24);6-9H,10H2,1-5H3,(H,22,23)/b11-7+;7-6+
InChIKeyYZHSHAQYFJYRNL-BWTPSHFUSA-N
MW805.86 g/mol
LogP9.20
Rot. Bonds12

About (E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]but-2-enoic acid;(E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]prop-2-enoic acid

(E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]but-2-enoic acid;(E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]prop-2-enoic acid (PubChem CID 162056940) has the molecular formula C35H46Cl2N6O8Si2 and a molecular weight of 805.86 g/mol. Its IUPAC name is (E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]but-2-enoic acid;(E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]but-2-enoic acid;(E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]prop-2-enoic acid
PubChem CID162056940
Molecular FormulaC35H46Cl2N6O8Si2
Molecular Weight805.86 g/mol
Exact Mass804.23
IUPAC Name(E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]but-2-enoic acid;(E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]prop-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ncc(-c2nnc(CO[Si](C)(C)C(C)(C)C)o2)cc1Cl.CC(C)(C)[Si](C)(C)OCc1nnc(-c2cnc(/C=C/C(=O)O)c(Cl)c2)o1
InChIInChI=1S/C18H24ClN3O4Si.C17H22ClN3O4Si/c1-11(7-15(23)24)16-13(19)8-12(9-20-16)17-22-21-14(26-17)10-25-27(5,6)18(2,3)4;1-17(2,3)26(4,5)24-10-14-20-21-16(25-14)11-8-12(18)13(19-9-11)6-7-15(22)23/h7-9H,10H2,1-6H3,(H,23,24);6-9H,10H2,1-5H3,(H,22,23)/b11-7+;7-6+
InChIKeyYZHSHAQYFJYRNL-BWTPSHFUSA-N
XLogP9.20
TPSA196.68 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.86
LogP ≤ 59.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]but-2-enoic acid;(E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]but-2-enoic acid;(E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]but-2-enoic acid;(E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]prop-2-enoic acid (CID 162056940) is (E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]but-2-enoic acid;(E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]but-2-enoic acid;(E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]but-2-enoic acid;(E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]prop-2-enoic acid is C/C(=C\C(=O)O)c1ncc(-c2nnc(CO[Si](C)(C)C(C)(C)C)o2)cc1Cl.CC(C)(C)[Si](C)(C)OCc1nnc(-c2cnc(/C=C/C(=O)O)c(Cl)c2)o1.
What is the InChIKey of (E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]but-2-enoic acid;(E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]prop-2-enoic acid?
The InChIKey is YZHSHAQYFJYRNL-BWTPSHFUSA-N. The full InChI is InChI=1S/C18H24ClN3O4Si.C17H22ClN3O4Si/c1-11(7-15(23)24)16-13(19)8-12(9-20-16)17-22-21-14(26-17)10-25-27(5,6)18(2,3)4;1-17(2,3)26(4,5)24-10-14-20-21-16(25-14)11-8-12(18)13(19-9-11)6-7-15(22)23/h7-9H,10H2,1-6H3,(H,23,24);6-9H,10H2,1-5H3,(H,22,23)/b11-7+;7-6+.
What are the key properties of (E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]but-2-enoic acid;(E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]prop-2-enoic acid?
(E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]but-2-enoic acid;(E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]prop-2-enoic acid has a molecular weight of 805.86 g/mol, XLogP of 9.20, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]but-2-enoic acid;(E)-3-[5-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 162056940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).