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'}

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

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

Launch Full Analysis

Related Compounds

ethyl (4R,5R)-4-(2-cyano-4-hydroxyphenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 46930891
ethyl 4-(3-fluoro-4-nitrophenyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 46930692
methyl 5-methyl-4-(2-nitroethyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 616232
2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid
CID 66929592
ethyl (1R,2R,3S)-2-benzoyl-1-cyano-3-(3-nitrophenyl)cyclopropane-1-carboxylate
CID 45113585
diethyl 3-nitro-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate
CID 100953904
ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid
CID 162132016
ethyl 2-(2-fluoro-4-nitrophenoxy)acetate
CID 43259205
ethyl 4-[(4-nitrophenyl)sulfanylamino]-3,5-diphenylbenzoate
CID 10695692
ethyl 4-(2-ethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2907062
ethyl (4S)-4-methyl-2-phenyl-5H-1,3-thiazole-4-carboxylate
CID 11831819
ethyl 4-methyl-2-nitro-5-phenyl-5H-1,3-thiazole-4-carboxylate
CID 174522685

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).