2-methoxyethyl prop-2-enoate;(5-methyl-1,2,4-oxadiazol-3-yl) 4-methylbenzoate

C17H20N2O6 — CID 90870187

IUPAC2-methoxyethyl prop-2-enoate;(5-methyl-1,2,4-oxadiazol-3-yl) 4-methylbenzoate
SMILESC=CC(=O)OCCOC.Cc1ccc(C(=O)Oc2noc(C)n2)cc1
InChIInChI=1S/C11H10N2O3.C6H10O3/c1-7-3-5-9(6-4-7)10(14)15-11-12-8(2)16-13-11;1-3-6(7)9-5-4-8-2/h3-6H,1-2H3;3H,1,4-5H2,2H3
InChIKeyJTPRBLJCZFBHKD-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.27
Rot. Bonds6

About 2-methoxyethyl prop-2-enoate;(5-methyl-1,2,4-oxadiazol-3-yl) 4-methylbenzoate

2-methoxyethyl prop-2-enoate;(5-methyl-1,2,4-oxadiazol-3-yl) 4-methylbenzoate (PubChem CID 90870187) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-methoxyethyl prop-2-enoate;(5-methyl-1,2,4-oxadiazol-3-yl) 4-methylbenzoate.

Molecular Properties

Compound Name2-methoxyethyl prop-2-enoate;(5-methyl-1,2,4-oxadiazol-3-yl) 4-methylbenzoate
PubChem CID90870187
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name2-methoxyethyl prop-2-enoate;(5-methyl-1,2,4-oxadiazol-3-yl) 4-methylbenzoate
SMILESC=CC(=O)OCCOC.Cc1ccc(C(=O)Oc2noc(C)n2)cc1
InChIInChI=1S/C11H10N2O3.C6H10O3/c1-7-3-5-9(6-4-7)10(14)15-11-12-8(2)16-13-11;1-3-6(7)9-5-4-8-2/h3-6H,1-2H3;3H,1,4-5H2,2H3
InChIKeyJTPRBLJCZFBHKD-UHFFFAOYSA-N
XLogP2.27
TPSA100.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl prop-2-enoate;[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate
CID 90943875
4-methoxybutyl prop-2-enoate;5-methyl-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 91560484
[4-[4-[4-(3-prop-2-enoyloxypropoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
CID 58671990
3-(3-fluoro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;6-methoxyhexyl prop-2-enoate
CID 91208233
(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158691914
3-methoxypropyl prop-2-enoate;5-methyl-3-(2-methyl-4-pyridinyl)-1,2,4-oxadiazole
CID 91204406
[4-(2-prop-2-enoyloxyethyl)phenyl] 4-methoxybenzoate
CID 145097179
6-methoxyhexyl prop-2-enoate;3-methyl-5-(4-methylphenyl)-1,2-oxazole
CID 91122695
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
2-cyanoethyl prop-2-enoate;1,4-xylene
CID 67852962
[4-(4-ethylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;pentakis([4-(4-methylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate);[4-(4-pentylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158853417
bis(4-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid);zinc
CID 59502826

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl prop-2-enoate;(5-methyl-1,2,4-oxadiazol-3-yl) 4-methylbenzoate?
The IUPAC name of 2-methoxyethyl prop-2-enoate;(5-methyl-1,2,4-oxadiazol-3-yl) 4-methylbenzoate (CID 90870187) is 2-methoxyethyl prop-2-enoate;(5-methyl-1,2,4-oxadiazol-3-yl) 4-methylbenzoate.
What is the SMILES notation for 2-methoxyethyl prop-2-enoate;(5-methyl-1,2,4-oxadiazol-3-yl) 4-methylbenzoate?
The canonical SMILES for 2-methoxyethyl prop-2-enoate;(5-methyl-1,2,4-oxadiazol-3-yl) 4-methylbenzoate is C=CC(=O)OCCOC.Cc1ccc(C(=O)Oc2noc(C)n2)cc1.
What is the InChIKey of 2-methoxyethyl prop-2-enoate;(5-methyl-1,2,4-oxadiazol-3-yl) 4-methylbenzoate?
The InChIKey is JTPRBLJCZFBHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3.C6H10O3/c1-7-3-5-9(6-4-7)10(14)15-11-12-8(2)16-13-11;1-3-6(7)9-5-4-8-2/h3-6H,1-2H3;3H,1,4-5H2,2H3.
What are the key properties of 2-methoxyethyl prop-2-enoate;(5-methyl-1,2,4-oxadiazol-3-yl) 4-methylbenzoate?
2-methoxyethyl prop-2-enoate;(5-methyl-1,2,4-oxadiazol-3-yl) 4-methylbenzoate has a molecular weight of 348.36 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl prop-2-enoate;(5-methyl-1,2,4-oxadiazol-3-yl) 4-methylbenzoate is sourced from PubChem (CID 90870187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).