3-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;4-methoxybutan-2-yl prop-2-enoate

C18H23ClN2O4 — CID 91006809

IUPAC3-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;4-methoxybutan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)CCOC.Cc1nc(-c2ccc(C)c(Cl)c2)no1
InChIInChI=1S/C10H9ClN2O.C8H14O3/c1-6-3-4-8(5-9(6)11)10-12-7(2)14-13-10;1-4-8(9)11-7(2)5-6-10-3/h3-5H,1-2H3;4,7H,1,5-6H2,2-3H3
InChIKeyALCRHYLWBPRGQK-UHFFFAOYSA-N
MW366.85 g/mol
LogP4.15
Rot. Bonds6

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

3-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;4-methoxybutan-2-yl prop-2-enoate (PubChem CID 91006809) has the molecular formula C18H23ClN2O4 and a molecular weight of 366.85 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;4-methoxybutan-2-yl prop-2-enoate.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;4-methoxybutan-2-yl prop-2-enoate
PubChem CID91006809
Molecular FormulaC18H23ClN2O4
Molecular Weight366.85 g/mol
Exact Mass366.13
IUPAC Name3-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;4-methoxybutan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)CCOC.Cc1nc(-c2ccc(C)c(Cl)c2)no1
InChIInChI=1S/C10H9ClN2O.C8H14O3/c1-6-3-4-8(5-9(6)11)10-12-7(2)14-13-10;1-4-8(9)11-7(2)5-6-10-3/h3-5H,1-2H3;4,7H,1,5-6H2,2-3H3
InChIKeyALCRHYLWBPRGQK-UHFFFAOYSA-N
XLogP4.15
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
4-methoxybutyl prop-2-enoate;5-methyl-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 91560484
3-methoxypropyl prop-2-enoate;5-methyl-3-(2-methyl-4-pyridinyl)-1,2,4-oxadiazole
CID 91204406
3-(3-chloro-4-methoxyphenyl)-5-methyl-1,2,4-oxadiazole
CID 59007023
N-[1-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-methylbutanamide
CID 91635804
3-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-oxadiazole
CID 170771267
3-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,2,4-oxadiazole;2-methylpropane
CID 143701901
2-chloro-N-[1-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]benzamide
CID 83288196
[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82473258
ethyl 3-(3,4-dichlorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 57360994
2-methoxyethyl prop-2-enoate;(5-methyl-1,2,4-oxadiazol-3-yl) 4-methylbenzoate
CID 90870187
2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzaldehyde
CID 178051421

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;4-methoxybutan-2-yl prop-2-enoate?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;4-methoxybutan-2-yl prop-2-enoate (CID 91006809) is 3-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;4-methoxybutan-2-yl prop-2-enoate.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;4-methoxybutan-2-yl prop-2-enoate?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;4-methoxybutan-2-yl prop-2-enoate is C=CC(=O)OC(C)CCOC.Cc1nc(-c2ccc(C)c(Cl)c2)no1.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;4-methoxybutan-2-yl prop-2-enoate?
The InChIKey is ALCRHYLWBPRGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O.C8H14O3/c1-6-3-4-8(5-9(6)11)10-12-7(2)14-13-10;1-4-8(9)11-7(2)5-6-10-3/h3-5H,1-2H3;4,7H,1,5-6H2,2-3H3.
What are the key properties of 3-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;4-methoxybutan-2-yl prop-2-enoate?
3-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;4-methoxybutan-2-yl prop-2-enoate has a molecular weight of 366.85 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;4-methoxybutan-2-yl prop-2-enoate is sourced from PubChem (CID 91006809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).