methyl 3-methyl-2-[3-[2-(2-phenylmethoxyethoxy)ethoxy]-1,2-oxazol-5-yl]butanoate

C20H27NO6 — CID 168896652

IUPACmethyl 3-methyl-2-[3-[2-(2-phenylmethoxyethoxy)ethoxy]-1,2-oxazol-5-yl]butanoate
SMILESCOC(=O)C(c1cc(OCCOCCOCc2ccccc2)no1)C(C)C
InChIInChI=1S/C20H27NO6/c1-15(2)19(20(22)23-3)17-13-18(21-27-17)26-12-11-24-9-10-25-14-16-7-5-4-6-8-16/h4-8,13,15,19H,9-12,14H2,1-3H3
InChIKeyOVFDFSNLNYXRGX-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.20
Rot. Bonds12

About methyl 3-methyl-2-[3-[2-(2-phenylmethoxyethoxy)ethoxy]-1,2-oxazol-5-yl]butanoate

methyl 3-methyl-2-[3-[2-(2-phenylmethoxyethoxy)ethoxy]-1,2-oxazol-5-yl]butanoate (PubChem CID 168896652) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl 3-methyl-2-[3-[2-(2-phenylmethoxyethoxy)ethoxy]-1,2-oxazol-5-yl]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[3-[2-(2-phenylmethoxyethoxy)ethoxy]-1,2-oxazol-5-yl]butanoate
PubChem CID168896652
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Namemethyl 3-methyl-2-[3-[2-(2-phenylmethoxyethoxy)ethoxy]-1,2-oxazol-5-yl]butanoate
SMILESCOC(=O)C(c1cc(OCCOCCOCc2ccccc2)no1)C(C)C
InChIInChI=1S/C20H27NO6/c1-15(2)19(20(22)23-3)17-13-18(21-27-17)26-12-11-24-9-10-25-14-16-7-5-4-6-8-16/h4-8,13,15,19H,9-12,14H2,1-3H3
InChIKeyOVFDFSNLNYXRGX-UHFFFAOYSA-N
XLogP3.20
TPSA80.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(5,5-dimethoxypentoxy)-1,2-oxazol-5-yl]-3-methylbutanoate
CID 155584345
methyl 3-methyl-2-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butoxy]-1,2-oxazol-5-yl]butanoate
CID 140881952
methyl 2-[3-[3-(5-hydroxypyrimidin-2-yl)prop-2-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoate
CID 168903863
methyl 2-[3-[2-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoate
CID 168896448
2-[2-(2-methoxyethoxy)ethoxy]ethoxymethylbenzene
CID 15050635
2-[3-(4,4-dimethoxybutoxy)-1,2-oxazol-5-yl]-3-methylbutanoic acid
CID 168896572
methyl 2-chloro-4-phenylmethoxybutanoate
CID 121009270
dimethyl 2-[[4-(2-phenylmethoxyethoxy)phenyl]methyl]propanedioate
CID 54426969
N-(3-methoxypropyl)-3-phenylmethoxy-1,2-oxazole-5-carboxamide
CID 90574079
dimethyl 2-(3-phenylmethoxypropyl)propanedioate
CID 170992106
methyl (2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
CID 11459047
2-(2-methoxyethoxy)ethanol;2-phenylmethoxyethanol
CID 138692115

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[3-[2-(2-phenylmethoxyethoxy)ethoxy]-1,2-oxazol-5-yl]butanoate?
The IUPAC name of methyl 3-methyl-2-[3-[2-(2-phenylmethoxyethoxy)ethoxy]-1,2-oxazol-5-yl]butanoate (CID 168896652) is methyl 3-methyl-2-[3-[2-(2-phenylmethoxyethoxy)ethoxy]-1,2-oxazol-5-yl]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[3-[2-(2-phenylmethoxyethoxy)ethoxy]-1,2-oxazol-5-yl]butanoate?
The canonical SMILES for methyl 3-methyl-2-[3-[2-(2-phenylmethoxyethoxy)ethoxy]-1,2-oxazol-5-yl]butanoate is COC(=O)C(c1cc(OCCOCCOCc2ccccc2)no1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[3-[2-(2-phenylmethoxyethoxy)ethoxy]-1,2-oxazol-5-yl]butanoate?
The InChIKey is OVFDFSNLNYXRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO6/c1-15(2)19(20(22)23-3)17-13-18(21-27-17)26-12-11-24-9-10-25-14-16-7-5-4-6-8-16/h4-8,13,15,19H,9-12,14H2,1-3H3.
What are the key properties of methyl 3-methyl-2-[3-[2-(2-phenylmethoxyethoxy)ethoxy]-1,2-oxazol-5-yl]butanoate?
methyl 3-methyl-2-[3-[2-(2-phenylmethoxyethoxy)ethoxy]-1,2-oxazol-5-yl]butanoate has a molecular weight of 377.44 g/mol, XLogP of 3.20, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[3-[2-(2-phenylmethoxyethoxy)ethoxy]-1,2-oxazol-5-yl]butanoate is sourced from PubChem (CID 168896652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).