2-[tert-butyl(diphenyl)silyl]oxy-3-(3,6-dichloro-5-methylpyridazin-4-yl)propanoic acid

C24H26Cl2N2O3Si — CID 175552818

IUPAC2-[tert-butyl(diphenyl)silyl]oxy-3-(3,6-dichloro-5-methylpyridazin-4-yl)propanoic acid
SMILESCc1c(Cl)nnc(Cl)c1CC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)O
InChIInChI=1S/C24H26Cl2N2O3Si/c1-16-19(22(26)28-27-21(16)25)15-20(23(29)30)31-32(24(2,3)4,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,20H,15H2,1-4H3,(H,29,30)
InChIKeyVNCZQZMXTRLZDW-UHFFFAOYSA-N
MW489.48 g/mol
LogP4.66
Rot. Bonds7

About 2-[tert-butyl(diphenyl)silyl]oxy-3-(3,6-dichloro-5-methylpyridazin-4-yl)propanoic acid

2-[tert-butyl(diphenyl)silyl]oxy-3-(3,6-dichloro-5-methylpyridazin-4-yl)propanoic acid (PubChem CID 175552818) has the molecular formula C24H26Cl2N2O3Si and a molecular weight of 489.48 g/mol. Its IUPAC name is 2-[tert-butyl(diphenyl)silyl]oxy-3-(3,6-dichloro-5-methylpyridazin-4-yl)propanoic acid.

Molecular Properties

Compound Name2-[tert-butyl(diphenyl)silyl]oxy-3-(3,6-dichloro-5-methylpyridazin-4-yl)propanoic acid
PubChem CID175552818
Molecular FormulaC24H26Cl2N2O3Si
Molecular Weight489.48 g/mol
Exact Mass488.11
IUPAC Name2-[tert-butyl(diphenyl)silyl]oxy-3-(3,6-dichloro-5-methylpyridazin-4-yl)propanoic acid
SMILESCc1c(Cl)nnc(Cl)c1CC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)O
InChIInChI=1S/C24H26Cl2N2O3Si/c1-16-19(22(26)28-27-21(16)25)15-20(23(29)30)31-32(24(2,3)4,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,20H,15H2,1-4H3,(H,29,30)
InChIKeyVNCZQZMXTRLZDW-UHFFFAOYSA-N
XLogP4.66
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-phenylpropanoate
CID 11742789
tert-butyl-pentan-3-yloxy-diphenylsilane
CID 58776136
(3R)-3-[tert-butyl(diphenyl)silyl]oxypentan-2-one;tert-butyl-[(3R)-2-methylpent-1-en-3-yl]oxy-diphenylsilane
CID 157329912
methyl (2S)-2-[tert-butyl(diphenyl)silyl]oxyhexadecanoate
CID 91533261
2-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropylidene]propane-1,3-diol
CID 102368876
3-[tert-butyl(diphenyl)silyl]oxy-2-phenylpropanoic acid
CID 168947861
diethyl (3S)-2-bromo-3-[tert-butyl(diphenyl)silyl]oxybutanedioate
CID 177463160
ethyl (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-methylpent-2-enoate
CID 11153695
dibenzyl (2S)-2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoyl]oxybutanedioate
CID 10509327
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 140927189
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 140818581
(2R)-2-[(2R)-2-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 140818524

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(diphenyl)silyl]oxy-3-(3,6-dichloro-5-methylpyridazin-4-yl)propanoic acid?
The IUPAC name of 2-[tert-butyl(diphenyl)silyl]oxy-3-(3,6-dichloro-5-methylpyridazin-4-yl)propanoic acid (CID 175552818) is 2-[tert-butyl(diphenyl)silyl]oxy-3-(3,6-dichloro-5-methylpyridazin-4-yl)propanoic acid.
What is the SMILES notation for 2-[tert-butyl(diphenyl)silyl]oxy-3-(3,6-dichloro-5-methylpyridazin-4-yl)propanoic acid?
The canonical SMILES for 2-[tert-butyl(diphenyl)silyl]oxy-3-(3,6-dichloro-5-methylpyridazin-4-yl)propanoic acid is Cc1c(Cl)nnc(Cl)c1CC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)O.
What is the InChIKey of 2-[tert-butyl(diphenyl)silyl]oxy-3-(3,6-dichloro-5-methylpyridazin-4-yl)propanoic acid?
The InChIKey is VNCZQZMXTRLZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N2O3Si/c1-16-19(22(26)28-27-21(16)25)15-20(23(29)30)31-32(24(2,3)4,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,20H,15H2,1-4H3,(H,29,30).
What are the key properties of 2-[tert-butyl(diphenyl)silyl]oxy-3-(3,6-dichloro-5-methylpyridazin-4-yl)propanoic acid?
2-[tert-butyl(diphenyl)silyl]oxy-3-(3,6-dichloro-5-methylpyridazin-4-yl)propanoic acid has a molecular weight of 489.48 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(diphenyl)silyl]oxy-3-(3,6-dichloro-5-methylpyridazin-4-yl)propanoic acid is sourced from PubChem (CID 175552818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).