methyl 4-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobutanoate

C20H19N3O4 — CID 90681038

IUPACmethyl 4-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cccc(-c2nnc(-c3ccc(C)cc3)o2)c1
InChIInChI=1S/C20H19N3O4/c1-13-6-8-14(9-7-13)19-22-23-20(27-19)15-4-3-5-16(12-15)21-17(24)10-11-18(25)26-2/h3-9,12H,10-11H2,1-2H3,(H,21,24)
InChIKeyNDKOQXCOIPWNAV-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.60
Rot. Bonds6

About methyl 4-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobutanoate

methyl 4-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobutanoate (PubChem CID 90681038) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is methyl 4-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobutanoate
PubChem CID90681038
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Namemethyl 4-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cccc(-c2nnc(-c3ccc(C)cc3)o2)c1
InChIInChI=1S/C20H19N3O4/c1-13-6-8-14(9-7-13)19-22-23-20(27-19)15-4-3-5-16(12-15)21-17(24)10-11-18(25)26-2/h3-9,12H,10-11H2,1-2H3,(H,21,24)
InChIKeyNDKOQXCOIPWNAV-UHFFFAOYSA-N
XLogP3.60
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobutanoate?
The IUPAC name of methyl 4-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobutanoate (CID 90681038) is methyl 4-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1cccc(-c2nnc(-c3ccc(C)cc3)o2)c1.
What is the InChIKey of methyl 4-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobutanoate?
The InChIKey is NDKOQXCOIPWNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-13-6-8-14(9-7-13)19-22-23-20(27-19)15-4-3-5-16(12-15)21-17(24)10-11-18(25)26-2/h3-9,12H,10-11H2,1-2H3,(H,21,24).
What are the key properties of methyl 4-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobutanoate?
methyl 4-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobutanoate has a molecular weight of 365.39 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobutanoate is sourced from PubChem (CID 90681038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).