methyl 3-[4-[4-(2,4-dimethylphenyl)-1,3-oxazol-2-yl]anilino]-3-oxopropanoate

C21H20N2O4 — CID 50835461

IUPACmethyl 3-[4-[4-(2,4-dimethylphenyl)-1,3-oxazol-2-yl]anilino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1ccc(-c2nc(-c3ccc(C)cc3C)co2)cc1
InChIInChI=1S/C21H20N2O4/c1-13-4-9-17(14(2)10-13)18-12-27-21(23-18)15-5-7-16(8-6-15)22-19(24)11-20(25)26-3/h4-10,12H,11H2,1-3H3,(H,22,24)
InChIKeyWQFPPUQHZSGDQV-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.13
Rot. Bonds5

About methyl 3-[4-[4-(2,4-dimethylphenyl)-1,3-oxazol-2-yl]anilino]-3-oxopropanoate

methyl 3-[4-[4-(2,4-dimethylphenyl)-1,3-oxazol-2-yl]anilino]-3-oxopropanoate (PubChem CID 50835461) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl 3-[4-[4-(2,4-dimethylphenyl)-1,3-oxazol-2-yl]anilino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-(2,4-dimethylphenyl)-1,3-oxazol-2-yl]anilino]-3-oxopropanoate
PubChem CID50835461
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Namemethyl 3-[4-[4-(2,4-dimethylphenyl)-1,3-oxazol-2-yl]anilino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1ccc(-c2nc(-c3ccc(C)cc3C)co2)cc1
InChIInChI=1S/C21H20N2O4/c1-13-4-9-17(14(2)10-13)18-12-27-21(23-18)15-5-7-16(8-6-15)22-19(24)11-20(25)26-3/h4-10,12H,11H2,1-3H3,(H,22,24)
InChIKeyWQFPPUQHZSGDQV-UHFFFAOYSA-N
XLogP4.13
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-(2,4-dimethylphenyl)-1,3-oxazol-2-yl]anilino]-3-oxopropanoate?
The IUPAC name of methyl 3-[4-[4-(2,4-dimethylphenyl)-1,3-oxazol-2-yl]anilino]-3-oxopropanoate (CID 50835461) is methyl 3-[4-[4-(2,4-dimethylphenyl)-1,3-oxazol-2-yl]anilino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[4-[4-(2,4-dimethylphenyl)-1,3-oxazol-2-yl]anilino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[4-[4-(2,4-dimethylphenyl)-1,3-oxazol-2-yl]anilino]-3-oxopropanoate is COC(=O)CC(=O)Nc1ccc(-c2nc(-c3ccc(C)cc3C)co2)cc1.
What is the InChIKey of methyl 3-[4-[4-(2,4-dimethylphenyl)-1,3-oxazol-2-yl]anilino]-3-oxopropanoate?
The InChIKey is WQFPPUQHZSGDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-13-4-9-17(14(2)10-13)18-12-27-21(23-18)15-5-7-16(8-6-15)22-19(24)11-20(25)26-3/h4-10,12H,11H2,1-3H3,(H,22,24).
What are the key properties of methyl 3-[4-[4-(2,4-dimethylphenyl)-1,3-oxazol-2-yl]anilino]-3-oxopropanoate?
methyl 3-[4-[4-(2,4-dimethylphenyl)-1,3-oxazol-2-yl]anilino]-3-oxopropanoate has a molecular weight of 364.40 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-(2,4-dimethylphenyl)-1,3-oxazol-2-yl]anilino]-3-oxopropanoate is sourced from PubChem (CID 50835461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).