[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4,5-difluorobenzoate

C17H10ClF2N3O5 — CID 7699899

IUPAC[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4,5-difluorobenzoate
SMILESC[C@@H](OC(=O)c1cc(F)c(F)cc1Cl)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C17H10ClF2N3O5/c1-8(27-17(24)11-6-13(19)14(20)7-12(11)18)15-21-22-16(28-15)9-2-4-10(5-3-9)23(25)26/h2-8H,1H3/t8-/m1/s1
InChIKeyMPCJUUUIDAGLJD-MRVPVSSYSA-N
MW409.73 g/mol
LogP4.49
Rot. Bonds5

About [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4,5-difluorobenzoate

[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4,5-difluorobenzoate (PubChem CID 7699899) has the molecular formula C17H10ClF2N3O5 and a molecular weight of 409.73 g/mol. Its IUPAC name is [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4,5-difluorobenzoate
PubChem CID7699899
Molecular FormulaC17H10ClF2N3O5
Molecular Weight409.73 g/mol
Exact Mass409.03
IUPAC Name[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4,5-difluorobenzoate
SMILESC[C@@H](OC(=O)c1cc(F)c(F)cc1Cl)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C17H10ClF2N3O5/c1-8(27-17(24)11-6-13(19)14(20)7-12(11)18)15-21-22-16(28-15)9-2-4-10(5-3-9)23(25)26/h2-8H,1H3/t8-/m1/s1
InChIKeyMPCJUUUIDAGLJD-MRVPVSSYSA-N
XLogP4.49
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.73
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloro-5-methylsulfanylbenzoate
CID 55390069
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-amino-4-chlorobenzoate
CID 40763008
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate
CID 9414550
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-5-methoxybenzoate
CID 7716244
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,5-dimethoxybenzoate
CID 7716215
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-3-methylbenzoate
CID 7701394
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3,4-dimethylbenzoate
CID 7700900
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-chlorophenyl)acetate
CID 46824254
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methylthiophene-2-carboxylate
CID 9415011
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-cyanobenzoate
CID 7699190
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8640179

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4,5-difluorobenzoate (CID 7699899) is [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4,5-difluorobenzoate is C[C@@H](OC(=O)c1cc(F)c(F)cc1Cl)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is MPCJUUUIDAGLJD-MRVPVSSYSA-N. The full InChI is InChI=1S/C17H10ClF2N3O5/c1-8(27-17(24)11-6-13(19)14(20)7-12(11)18)15-21-22-16(28-15)9-2-4-10(5-3-9)23(25)26/h2-8H,1H3/t8-/m1/s1.
What are the key properties of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4,5-difluorobenzoate?
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 409.73 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 7699899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).