4-methoxybutyl prop-2-enoate;5-methyl-3-(3-methylphenyl)-1,2,4-oxadiazole

C18H24N2O4 — CID 91560484

IUPAC4-methoxybutyl prop-2-enoate;5-methyl-3-(3-methylphenyl)-1,2,4-oxadiazole
SMILESC=CC(=O)OCCCCOC.Cc1cccc(-c2noc(C)n2)c1
InChIInChI=1S/C10H10N2O.C8H14O3/c1-7-4-3-5-9(6-7)10-11-8(2)13-12-10;1-3-8(9)11-7-5-4-6-10-2/h3-6H,1-2H3;3H,1,4-7H2,2H3
InChIKeyBKJZBOJSSABBQQ-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.50
Rot. Bonds7

About 4-methoxybutyl prop-2-enoate;5-methyl-3-(3-methylphenyl)-1,2,4-oxadiazole

4-methoxybutyl prop-2-enoate;5-methyl-3-(3-methylphenyl)-1,2,4-oxadiazole (PubChem CID 91560484) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 4-methoxybutyl prop-2-enoate;5-methyl-3-(3-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name4-methoxybutyl prop-2-enoate;5-methyl-3-(3-methylphenyl)-1,2,4-oxadiazole
PubChem CID91560484
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name4-methoxybutyl prop-2-enoate;5-methyl-3-(3-methylphenyl)-1,2,4-oxadiazole
SMILESC=CC(=O)OCCCCOC.Cc1cccc(-c2noc(C)n2)c1
InChIInChI=1S/C10H10N2O.C8H14O3/c1-7-4-3-5-9(6-7)10-11-8(2)13-12-10;1-3-8(9)11-7-5-4-6-10-2/h3-6H,1-2H3;3H,1,4-7H2,2H3
InChIKeyBKJZBOJSSABBQQ-UHFFFAOYSA-N
XLogP3.50
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-(3-fluoro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;6-methoxyhexyl prop-2-enoate
CID 91208233
3-methoxypropyl prop-2-enoate;5-methyl-3-(2-methyl-4-pyridinyl)-1,2,4-oxadiazole
CID 91204406
4-methoxybutyl prop-2-enoate;2-methyl-5-(3-methylphenyl)-1,3-oxazole
CID 91101641
4-methoxybutyl prop-2-enoate;4-methyl-2-(3-methylphenyl)furan
CID 90734557
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
3-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;4-methoxybutan-2-yl prop-2-enoate
CID 91006809
2-methoxyethyl prop-2-enoate;(5-methyl-1,2,4-oxadiazol-3-yl) 4-methylbenzoate
CID 90870187
4-methoxybutyl prop-2-enoate
CID 22321356
ethyl 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoate
CID 53429626
2-methoxyethyl prop-2-enoate;[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate
CID 90943875
2-[3-(3-methylphenyl)phenoxy]ethyl prop-2-enoate
CID 70425725

Frequently Asked Questions

What is the IUPAC name of 4-methoxybutyl prop-2-enoate;5-methyl-3-(3-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 4-methoxybutyl prop-2-enoate;5-methyl-3-(3-methylphenyl)-1,2,4-oxadiazole (CID 91560484) is 4-methoxybutyl prop-2-enoate;5-methyl-3-(3-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 4-methoxybutyl prop-2-enoate;5-methyl-3-(3-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 4-methoxybutyl prop-2-enoate;5-methyl-3-(3-methylphenyl)-1,2,4-oxadiazole is C=CC(=O)OCCCCOC.Cc1cccc(-c2noc(C)n2)c1.
What is the InChIKey of 4-methoxybutyl prop-2-enoate;5-methyl-3-(3-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is BKJZBOJSSABBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O.C8H14O3/c1-7-4-3-5-9(6-7)10-11-8(2)13-12-10;1-3-8(9)11-7-5-4-6-10-2/h3-6H,1-2H3;3H,1,4-7H2,2H3.
What are the key properties of 4-methoxybutyl prop-2-enoate;5-methyl-3-(3-methylphenyl)-1,2,4-oxadiazole?
4-methoxybutyl prop-2-enoate;5-methyl-3-(3-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 332.40 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybutyl prop-2-enoate;5-methyl-3-(3-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 91560484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).