[4-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethenyl]-2-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane;3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]prop-2-enoic acid

C50H78N2O7Si4 — CID 160762466

IUPAC[4-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethenyl]-2-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane;3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]prop-2-enoic acid
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(C=CC(=O)O)cc1O[Si](C)(C)C(C)(C)C.CC(C)(C)[Si](C)(C)Oc1ccc(C=Cc2nc(Cc3ccccc3)no2)cc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H42N2O3Si2.C21H36O4Si2/c1-28(2,3)35(7,8)33-24-18-16-23(20-25(24)34-36(9,10)29(4,5)6)17-19-27-30-26(31-32-27)21-22-14-12-11-13-15-22;1-20(2,3)26(7,8)24-17-13-11-16(12-14-19(22)23)15-18(17)25-27(9,10)21(4,5)6/h11-20H,21H2,1-10H3;11-15H,1-10H3,(H,22,23)
InChIKeyRYFYZBCFHIQXMO-UHFFFAOYSA-N
MW931.52 g/mol
LogP15.15
Rot. Bonds14

About [4-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethenyl]-2-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane;3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]prop-2-enoic acid

[4-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethenyl]-2-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane;3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]prop-2-enoic acid (PubChem CID 160762466) has the molecular formula C50H78N2O7Si4 and a molecular weight of 931.52 g/mol. Its IUPAC name is [4-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethenyl]-2-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane;3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name[4-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethenyl]-2-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane;3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]prop-2-enoic acid
PubChem CID160762466
Molecular FormulaC50H78N2O7Si4
Molecular Weight931.52 g/mol
Exact Mass930.49
IUPAC Name[4-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethenyl]-2-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane;3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]prop-2-enoic acid
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(C=CC(=O)O)cc1O[Si](C)(C)C(C)(C)C.CC(C)(C)[Si](C)(C)Oc1ccc(C=Cc2nc(Cc3ccccc3)no2)cc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H42N2O3Si2.C21H36O4Si2/c1-28(2,3)35(7,8)33-24-18-16-23(20-25(24)34-36(9,10)29(4,5)6)17-19-27-30-26(31-32-27)21-22-14-12-11-13-15-22;1-20(2,3)26(7,8)24-17-13-11-16(12-14-19(22)23)15-18(17)25-27(9,10)21(4,5)6/h11-20H,21H2,1-10H3;11-15H,1-10H3,(H,22,23)
InChIKeyRYFYZBCFHIQXMO-UHFFFAOYSA-N
XLogP15.15
TPSA113.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.52
LogP ≤ 515.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethenyl]-2-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane;3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-5-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-phenylpent-4-ene-1,3-dione
CID 59028477
tert-butyl-[2-ethoxy-4-[(E)-3-phenylprop-1-enyl]phenoxy]-dimethylsilane
CID 67982731
3-(3-methoxy-4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 71444927
(1E,6E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 71314377
4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]but-2-enoic acid
CID 67215564
(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599
3-[3-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]prop-2-enoic acid
CID 76983069
3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid
CID 11015109
[4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] hydrogen sulfate
CID 169435460
tert-butyl-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-dimethylsilane
CID 5386557
tert-butyl-[4-[3-[2-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)phenyl]prop-1-enyl]-2-phenylmethoxyphenoxy]-dimethylsilane
CID 123893519
3,4-bis[[tert-butyl(dimethyl)silyl]oxy]benzaldehyde;piperidine
CID 87197183

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethenyl]-2-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane;3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of [4-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethenyl]-2-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane;3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]prop-2-enoic acid (CID 160762466) is [4-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethenyl]-2-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane;3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for [4-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethenyl]-2-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane;3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for [4-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethenyl]-2-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane;3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]prop-2-enoic acid is CC(C)(C)[Si](C)(C)Oc1ccc(C=CC(=O)O)cc1O[Si](C)(C)C(C)(C)C.CC(C)(C)[Si](C)(C)Oc1ccc(C=Cc2nc(Cc3ccccc3)no2)cc1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [4-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethenyl]-2-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane;3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is RYFYZBCFHIQXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O3Si2.C21H36O4Si2/c1-28(2,3)35(7,8)33-24-18-16-23(20-25(24)34-36(9,10)29(4,5)6)17-19-27-30-26(31-32-27)21-22-14-12-11-13-15-22;1-20(2,3)26(7,8)24-17-13-11-16(12-14-19(22)23)15-18(17)25-27(9,10)21(4,5)6/h11-20H,21H2,1-10H3;11-15H,1-10H3,(H,22,23).
What are the key properties of [4-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethenyl]-2-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane;3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]prop-2-enoic acid?
[4-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethenyl]-2-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane;3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 931.52 g/mol, XLogP of 15.15, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethenyl]-2-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane;3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 160762466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).