ethyl (4R,5R)-4-(2-fluoro-4-nitrophenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate

C19H17FN2O5 — CID 46930693

IUPACethyl (4R,5R)-4-(2-fluoro-4-nitrophenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)[C@]1(c2ccc([N+](=O)[O-])cc2F)N=C(c2ccccc2)O[C@@H]1C
InChIInChI=1S/C19H17FN2O5/c1-3-26-18(23)19(15-10-9-14(22(24)25)11-16(15)20)12(2)27-17(21-19)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3/t12-,19+/m1/s1
InChIKeyLTESKVBCVAVQLT-BLVKFPJESA-N
MW372.35 g/mol
LogP3.36
Rot. Bonds5

About ethyl (4R,5R)-4-(2-fluoro-4-nitrophenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate

ethyl (4R,5R)-4-(2-fluoro-4-nitrophenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate (PubChem CID 46930693) has the molecular formula C19H17FN2O5 and a molecular weight of 372.35 g/mol. Its IUPAC name is ethyl (4R,5R)-4-(2-fluoro-4-nitrophenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-4-(2-fluoro-4-nitrophenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
PubChem CID46930693
Molecular FormulaC19H17FN2O5
Molecular Weight372.35 g/mol
Exact Mass372.11
IUPAC Nameethyl (4R,5R)-4-(2-fluoro-4-nitrophenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)[C@]1(c2ccc([N+](=O)[O-])cc2F)N=C(c2ccccc2)O[C@@H]1C
InChIInChI=1S/C19H17FN2O5/c1-3-26-18(23)19(15-10-9-14(22(24)25)11-16(15)20)12(2)27-17(21-19)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3/t12-,19+/m1/s1
InChIKeyLTESKVBCVAVQLT-BLVKFPJESA-N
XLogP3.36
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-4-(2-fluoro-4-nitrophenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl (4R,5R)-4-(2-fluoro-4-nitrophenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate (CID 46930693) is ethyl (4R,5R)-4-(2-fluoro-4-nitrophenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-4-(2-fluoro-4-nitrophenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl (4R,5R)-4-(2-fluoro-4-nitrophenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate is CCOC(=O)[C@]1(c2ccc([N+](=O)[O-])cc2F)N=C(c2ccccc2)O[C@@H]1C.
What is the InChIKey of ethyl (4R,5R)-4-(2-fluoro-4-nitrophenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate?
The InChIKey is LTESKVBCVAVQLT-BLVKFPJESA-N. The full InChI is InChI=1S/C19H17FN2O5/c1-3-26-18(23)19(15-10-9-14(22(24)25)11-16(15)20)12(2)27-17(21-19)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3/t12-,19+/m1/s1.
What are the key properties of ethyl (4R,5R)-4-(2-fluoro-4-nitrophenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate?
ethyl (4R,5R)-4-(2-fluoro-4-nitrophenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate has a molecular weight of 372.35 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-4-(2-fluoro-4-nitrophenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 46930693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).