[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

C20H14FN3O6 — CID 8640179

IUPAC[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)oc2ccc(F)cc12
InChIInChI=1S/C20H14FN3O6/c1-10-15-9-13(21)5-8-16(15)29-17(10)20(25)28-11(2)18-22-23-19(30-18)12-3-6-14(7-4-12)24(26)27/h3-9,11H,1-2H3/t11-/m1/s1
InChIKeyWFFOKQRPCKDEMQ-LLVKDONJSA-N
MW411.35 g/mol
LogP4.76
Rot. Bonds5

About [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8640179) has the molecular formula C20H14FN3O6 and a molecular weight of 411.35 g/mol. Its IUPAC name is [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID8640179
Molecular FormulaC20H14FN3O6
Molecular Weight411.35 g/mol
Exact Mass411.09
IUPAC Name[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)oc2ccc(F)cc12
InChIInChI=1S/C20H14FN3O6/c1-10-15-9-13(21)5-8-16(15)29-17(10)20(25)28-11(2)18-22-23-19(30-18)12-3-6-14(7-4-12)24(26)27/h3-9,11H,1-2H3/t11-/m1/s1
InChIKeyWFFOKQRPCKDEMQ-LLVKDONJSA-N
XLogP4.76
TPSA121.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 9060583
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 9065294
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3,4-dimethylbenzoate
CID 7700900
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4,5-difluorobenzoate
CID 7699899
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7703667
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666501
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-fluorophenoxy)acetate
CID 8601374
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] butanoate
CID 7696372
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methylthiophene-2-carboxylate
CID 9415011
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate
CID 9414550
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-cyanobenzoate
CID 7699190

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 8640179) is [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)O[C@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)oc2ccc(F)cc12.
What is the InChIKey of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is WFFOKQRPCKDEMQ-LLVKDONJSA-N. The full InChI is InChI=1S/C20H14FN3O6/c1-10-15-9-13(21)5-8-16(15)29-17(10)20(25)28-11(2)18-22-23-19(30-18)12-3-6-14(7-4-12)24(26)27/h3-9,11H,1-2H3/t11-/m1/s1.
What are the key properties of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 411.35 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8640179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).