ethyl 4-cyano-6-(3-cyanophenyl)-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate

C19H12FN3O3 — CID 68585557

IUPACethyl 4-cyano-6-(3-cyanophenyl)-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate
SMILESCCOC(=O)c1nc2c(C#N)c(C)c(-c3cccc(C#N)c3)c(F)c2o1
InChIInChI=1S/C19H12FN3O3/c1-3-25-19(24)18-23-16-13(9-22)10(2)14(15(20)17(16)26-18)12-6-4-5-11(7-12)8-21/h4-7H,3H2,1-2H3
InChIKeyVODJIRMCUVROAC-UHFFFAOYSA-N
MW349.32 g/mol
LogP3.86
Rot. Bonds3

About ethyl 4-cyano-6-(3-cyanophenyl)-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate

ethyl 4-cyano-6-(3-cyanophenyl)-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate (PubChem CID 68585557) has the molecular formula C19H12FN3O3 and a molecular weight of 349.32 g/mol. Its IUPAC name is ethyl 4-cyano-6-(3-cyanophenyl)-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-6-(3-cyanophenyl)-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate
PubChem CID68585557
Molecular FormulaC19H12FN3O3
Molecular Weight349.32 g/mol
Exact Mass349.09
IUPAC Nameethyl 4-cyano-6-(3-cyanophenyl)-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate
SMILESCCOC(=O)c1nc2c(C#N)c(C)c(-c3cccc(C#N)c3)c(F)c2o1
InChIInChI=1S/C19H12FN3O3/c1-3-25-19(24)18-23-16-13(9-22)10(2)14(15(20)17(16)26-18)12-6-4-5-11(7-12)8-21/h4-7H,3H2,1-2H3
InChIKeyVODJIRMCUVROAC-UHFFFAOYSA-N
XLogP3.86
TPSA99.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-3-(dimethylamino)-N-methylpropanamide
CID 68585971
ethyl 5-(3-cyanophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55182921
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
7-fluoro-5-methyl-2-(methylaminomethyl)-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 68584728
ethyl 3-(3-cyanophenyl)-1,2-oxazole-4-carboxylate
CID 23465061
ethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate
CID 169399882
ethyl 2-(3-cyanophenyl)-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate
CID 131988139
ethyl 2-(3-cyanophenyl)-3-[(3-cyanophenyl)methoxy]-5-methylimidazole-4-carboxylate
CID 162654274
7-fluoro-5-methyl-2-morpholin-4-yl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 68584434
[4-(3-cyano-5-fluorophenyl)-5-(3-cyanophenyl)furan-2-yl] ethyl carbonate
CID 67432728
3-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)benzonitrile
CID 121307847
ethyl 4-(3-cyanophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 175986795

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-6-(3-cyanophenyl)-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate?
The IUPAC name of ethyl 4-cyano-6-(3-cyanophenyl)-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate (CID 68585557) is ethyl 4-cyano-6-(3-cyanophenyl)-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-6-(3-cyanophenyl)-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-6-(3-cyanophenyl)-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate is CCOC(=O)c1nc2c(C#N)c(C)c(-c3cccc(C#N)c3)c(F)c2o1.
What is the InChIKey of ethyl 4-cyano-6-(3-cyanophenyl)-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate?
The InChIKey is VODJIRMCUVROAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FN3O3/c1-3-25-19(24)18-23-16-13(9-22)10(2)14(15(20)17(16)26-18)12-6-4-5-11(7-12)8-21/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 4-cyano-6-(3-cyanophenyl)-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate?
ethyl 4-cyano-6-(3-cyanophenyl)-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate has a molecular weight of 349.32 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-6-(3-cyanophenyl)-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate is sourced from PubChem (CID 68585557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).