[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate

C20H18FN3O5 — CID 4963538

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate
SMILESCc1ccc(NC(=O)COC(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)cc1C
InChIInChI=1S/C20H18FN3O5/c1-12-3-8-16(9-13(12)2)22-17(25)11-28-18(26)10-24-20(27)29-19(23-24)14-4-6-15(21)7-5-14/h3-9H,10-11H2,1-2H3,(H,22,25)
InChIKeyBJYDXBZEAWXIBN-UHFFFAOYSA-N
MW399.38 g/mol
LogP2.44
Rot. Bonds6

About [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate

[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate (PubChem CID 4963538) has the molecular formula C20H18FN3O5 and a molecular weight of 399.38 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate
PubChem CID4963538
Molecular FormulaC20H18FN3O5
Molecular Weight399.38 g/mol
Exact Mass399.12
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate
SMILESCc1ccc(NC(=O)COC(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)cc1C
InChIInChI=1S/C20H18FN3O5/c1-12-3-8-16(9-13(12)2)22-17(25)11-28-18(26)10-24-20(27)29-19(23-24)14-4-6-15(21)7-5-14/h3-9H,10-11H2,1-2H3,(H,22,25)
InChIKeyBJYDXBZEAWXIBN-UHFFFAOYSA-N
XLogP2.44
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate (CID 4963538) is [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate is Cc1ccc(NC(=O)COC(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate?
The InChIKey is BJYDXBZEAWXIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O5/c1-12-3-8-16(9-13(12)2)22-17(25)11-28-18(26)10-24-20(27)29-19(23-24)14-4-6-15(21)7-5-14/h3-9H,10-11H2,1-2H3,(H,22,25).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate has a molecular weight of 399.38 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate is sourced from PubChem (CID 4963538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).