2-methoxyethyl prop-2-enoate;[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate

C23H24N2O6 — CID 90943875

IUPAC2-methoxyethyl prop-2-enoate;[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate
SMILESC=CC(=O)OCCOC.CC(=O)Oc1ccc(-c2nc(-c3ccc(C)cc3)no2)cc1
InChIInChI=1S/C17H14N2O3.C6H10O3/c1-11-3-5-13(6-4-11)16-18-17(22-19-16)14-7-9-15(10-8-14)21-12(2)20;1-3-6(7)9-5-4-8-2/h3-10H,1-2H3;3H,1,4-5H2,2H3
InChIKeyBACCIQIAOXWFOI-UHFFFAOYSA-N
MW424.45 g/mol
LogP4.00
Rot. Bonds7

About 2-methoxyethyl prop-2-enoate;[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate

2-methoxyethyl prop-2-enoate;[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate (PubChem CID 90943875) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is 2-methoxyethyl prop-2-enoate;[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate.

Molecular Properties

Compound Name2-methoxyethyl prop-2-enoate;[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate
PubChem CID90943875
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name2-methoxyethyl prop-2-enoate;[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate
SMILESC=CC(=O)OCCOC.CC(=O)Oc1ccc(-c2nc(-c3ccc(C)cc3)no2)cc1
InChIInChI=1S/C17H14N2O3.C6H10O3/c1-11-3-5-13(6-4-11)16-18-17(22-19-16)14-7-9-15(10-8-14)21-12(2)20;1-3-6(7)9-5-4-8-2/h3-10H,1-2H3;3H,1,4-5H2,2H3
InChIKeyBACCIQIAOXWFOI-UHFFFAOYSA-N
XLogP4.00
TPSA100.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.00
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[4-(5-acetyloxy-1,2,4-oxadiazol-3-yl)phenoxy]butyl prop-2-enoate
CID 59775522
[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] propanoate
CID 2993467
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate
CID 8894701
2-methoxyethyl prop-2-enoate;(5-methyl-1,2,4-oxadiazol-3-yl) 4-methylbenzoate
CID 90870187
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] acetate
CID 154709033
3-acetyloxypropyl 4-[5-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 170523886
4-methoxybutyl prop-2-enoate;5-methyl-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 91560484
4-[3-[3-[5-[3-[3-[3-[5-(4-prop-2-enoyloxybutyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]butyl prop-2-enoate
CID 59491853
6-methoxyhexyl prop-2-enoate;3-methyl-5-(4-methylphenyl)-1,2-oxazole
CID 91122695
5-(4-ethoxyphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 867105
3-(3-fluoro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;6-methoxyhexyl prop-2-enoate
CID 91208233
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;4-prop-2-enoyloxybutyl 3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-oxo-3-(4-prop-2-enoyloxybutoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoate;2-prop-2-enoyloxyethyl 3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 159407529

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl prop-2-enoate;[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate?
The IUPAC name of 2-methoxyethyl prop-2-enoate;[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate (CID 90943875) is 2-methoxyethyl prop-2-enoate;[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate.
What is the SMILES notation for 2-methoxyethyl prop-2-enoate;[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate?
The canonical SMILES for 2-methoxyethyl prop-2-enoate;[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate is C=CC(=O)OCCOC.CC(=O)Oc1ccc(-c2nc(-c3ccc(C)cc3)no2)cc1.
What is the InChIKey of 2-methoxyethyl prop-2-enoate;[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate?
The InChIKey is BACCIQIAOXWFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3.C6H10O3/c1-11-3-5-13(6-4-11)16-18-17(22-19-16)14-7-9-15(10-8-14)21-12(2)20;1-3-6(7)9-5-4-8-2/h3-10H,1-2H3;3H,1,4-5H2,2H3.
What are the key properties of 2-methoxyethyl prop-2-enoate;[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate?
2-methoxyethyl prop-2-enoate;[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate has a molecular weight of 424.45 g/mol, XLogP of 4.00, 7 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;[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate is sourced from PubChem (CID 90943875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).