methyl 2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetate

C21H31FN2O4Si — CID 66885295

IUPACmethyl 2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetate
SMILESCOC(=O)C(c1ccc(OC)c(F)c1)n1cncc1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H31FN2O4Si/c1-21(2,3)29(6,7)28-11-10-16-13-23-14-24(16)19(20(25)27-5)15-8-9-18(26-4)17(22)12-15/h8-9,12-14,19H,10-11H2,1-7H3
InChIKeyBBMGQNWIPDLBBZ-UHFFFAOYSA-N
MW422.57 g/mol
LogP4.36
Rot. Bonds8

About methyl 2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetate

methyl 2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetate (PubChem CID 66885295) has the molecular formula C21H31FN2O4Si and a molecular weight of 422.57 g/mol. Its IUPAC name is methyl 2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetate
PubChem CID66885295
Molecular FormulaC21H31FN2O4Si
Molecular Weight422.57 g/mol
Exact Mass422.20
IUPAC Namemethyl 2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetate
SMILESCOC(=O)C(c1ccc(OC)c(F)c1)n1cncc1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H31FN2O4Si/c1-21(2,3)29(6,7)28-11-10-16-13-23-14-24(16)19(20(25)27-5)15-8-9-18(26-4)17(22)12-15/h8-9,12-14,19H,10-11H2,1-7H3
InChIKeyBBMGQNWIPDLBBZ-UHFFFAOYSA-N
XLogP4.36
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetate with MolForge

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Related Compounds

(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluoro-4-methoxyphenyl)-2-methylpentane-2-sulfinamide
CID 140875586
methyl (2S)-2-amino-2-(3-fluoro-4-methoxyphenyl)acetate
CID 171201488
methyl 2-(3-fluoro-4-methoxyphenyl)pentanoate
CID 112508521
4-amino-4-(3-fluoro-4-methoxyphenyl)butan-2-one
CID 116940504
diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate
CID 62795748
4-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-methoxyphenyl)butanoic acid
CID 69403957
N-ethyl-1-(3-fluoro-4-methoxyphenyl)-2,2-dimethylpropan-1-amine
CID 43493755
ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 154643173
4-(dimethylamino)-4-(3-fluoro-4-methoxyphenyl)butan-2-one
CID 116910493
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanol
CID 13079645
2-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropoxy)acetic acid
CID 83224437
1-(3-fluoro-4-methoxyphenyl)-1-propoxypentan-2-one
CID 83225657

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetate?
The IUPAC name of methyl 2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetate (CID 66885295) is methyl 2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetate.
What is the SMILES notation for methyl 2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetate?
The canonical SMILES for methyl 2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetate is COC(=O)C(c1ccc(OC)c(F)c1)n1cncc1CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetate?
The InChIKey is BBMGQNWIPDLBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O4Si/c1-21(2,3)29(6,7)28-11-10-16-13-23-14-24(16)19(20(25)27-5)15-8-9-18(26-4)17(22)12-15/h8-9,12-14,19H,10-11H2,1-7H3.
What are the key properties of methyl 2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetate?
methyl 2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetate has a molecular weight of 422.57 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetate is sourced from PubChem (CID 66885295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).