ethyl 2-[4-fluoro-2,6-di(propan-2-yl)anilino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylate

C21H26FN3O4 — CID 168951221

IUPACethyl 2-[4-fluoro-2,6-di(propan-2-yl)anilino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)C1(c2ccon2)CN=C(Nc2c(C(C)C)cc(F)cc2C(C)C)O1
InChIInChI=1S/C21H26FN3O4/c1-6-27-19(26)21(17-7-8-28-25-17)11-23-20(29-21)24-18-15(12(2)3)9-14(22)10-16(18)13(4)5/h7-10,12-13H,6,11H2,1-5H3,(H,23,24)
InChIKeyQTRWZDKCHRZVGZ-UHFFFAOYSA-N
MW403.45 g/mol
LogP4.32
Rot. Bonds6

About ethyl 2-[4-fluoro-2,6-di(propan-2-yl)anilino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylate

ethyl 2-[4-fluoro-2,6-di(propan-2-yl)anilino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylate (PubChem CID 168951221) has the molecular formula C21H26FN3O4 and a molecular weight of 403.45 g/mol. Its IUPAC name is ethyl 2-[4-fluoro-2,6-di(propan-2-yl)anilino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-fluoro-2,6-di(propan-2-yl)anilino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylate
PubChem CID168951221
Molecular FormulaC21H26FN3O4
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Nameethyl 2-[4-fluoro-2,6-di(propan-2-yl)anilino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)C1(c2ccon2)CN=C(Nc2c(C(C)C)cc(F)cc2C(C)C)O1
InChIInChI=1S/C21H26FN3O4/c1-6-27-19(26)21(17-7-8-28-25-17)11-23-20(29-21)24-18-15(12(2)3)9-14(22)10-16(18)13(4)5/h7-10,12-13H,6,11H2,1-5H3,(H,23,24)
InChIKeyQTRWZDKCHRZVGZ-UHFFFAOYSA-N
XLogP4.32
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-fluoro-2,6-di(propan-2-yl)anilino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-fluoro-2,6-di(propan-2-yl)anilino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-fluoro-2,6-di(propan-2-yl)anilino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylate (CID 168951221) is ethyl 2-[4-fluoro-2,6-di(propan-2-yl)anilino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-fluoro-2,6-di(propan-2-yl)anilino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-fluoro-2,6-di(propan-2-yl)anilino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylate is CCOC(=O)C1(c2ccon2)CN=C(Nc2c(C(C)C)cc(F)cc2C(C)C)O1.
What is the InChIKey of ethyl 2-[4-fluoro-2,6-di(propan-2-yl)anilino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylate?
The InChIKey is QTRWZDKCHRZVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O4/c1-6-27-19(26)21(17-7-8-28-25-17)11-23-20(29-21)24-18-15(12(2)3)9-14(22)10-16(18)13(4)5/h7-10,12-13H,6,11H2,1-5H3,(H,23,24).
What are the key properties of ethyl 2-[4-fluoro-2,6-di(propan-2-yl)anilino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylate?
ethyl 2-[4-fluoro-2,6-di(propan-2-yl)anilino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylate has a molecular weight of 403.45 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-fluoro-2,6-di(propan-2-yl)anilino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 168951221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).