ethyl 5-(2-aminophenyl)-2-(4-fluorophenyl)-1,3-oxazole-4-carboxylate

C18H15FN2O3 — CID 142745604

IUPACethyl 5-(2-aminophenyl)-2-(4-fluorophenyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(F)cc2)oc1-c1ccccc1N
InChIInChI=1S/C18H15FN2O3/c1-2-23-18(22)15-16(13-5-3-4-6-14(13)20)24-17(21-15)11-7-9-12(19)10-8-11/h3-10H,2,20H2,1H3
InChIKeyNDIBUPZUZXOHNH-UHFFFAOYSA-N
MW326.33 g/mol
LogP3.91
Rot. Bonds4

About ethyl 5-(2-aminophenyl)-2-(4-fluorophenyl)-1,3-oxazole-4-carboxylate

ethyl 5-(2-aminophenyl)-2-(4-fluorophenyl)-1,3-oxazole-4-carboxylate (PubChem CID 142745604) has the molecular formula C18H15FN2O3 and a molecular weight of 326.33 g/mol. Its IUPAC name is ethyl 5-(2-aminophenyl)-2-(4-fluorophenyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-aminophenyl)-2-(4-fluorophenyl)-1,3-oxazole-4-carboxylate
PubChem CID142745604
Molecular FormulaC18H15FN2O3
Molecular Weight326.33 g/mol
Exact Mass326.11
IUPAC Nameethyl 5-(2-aminophenyl)-2-(4-fluorophenyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(F)cc2)oc1-c1ccccc1N
InChIInChI=1S/C18H15FN2O3/c1-2-23-18(22)15-16(13-5-3-4-6-14(13)20)24-17(21-15)11-7-9-12(19)10-8-11/h3-10H,2,20H2,1H3
InChIKeyNDIBUPZUZXOHNH-UHFFFAOYSA-N
XLogP3.91
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-aminophenyl)-2-(4-fluorophenyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-aminophenyl)-2-(4-fluorophenyl)-1,3-oxazole-4-carboxylate (CID 142745604) is ethyl 5-(2-aminophenyl)-2-(4-fluorophenyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-aminophenyl)-2-(4-fluorophenyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-aminophenyl)-2-(4-fluorophenyl)-1,3-oxazole-4-carboxylate is CCOC(=O)c1nc(-c2ccc(F)cc2)oc1-c1ccccc1N.
What is the InChIKey of ethyl 5-(2-aminophenyl)-2-(4-fluorophenyl)-1,3-oxazole-4-carboxylate?
The InChIKey is NDIBUPZUZXOHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O3/c1-2-23-18(22)15-16(13-5-3-4-6-14(13)20)24-17(21-15)11-7-9-12(19)10-8-11/h3-10H,2,20H2,1H3.
What are the key properties of ethyl 5-(2-aminophenyl)-2-(4-fluorophenyl)-1,3-oxazole-4-carboxylate?
ethyl 5-(2-aminophenyl)-2-(4-fluorophenyl)-1,3-oxazole-4-carboxylate has a molecular weight of 326.33 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-aminophenyl)-2-(4-fluorophenyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 142745604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).