2-[(1R)-1-(2-chloro-4-nitrophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole

C17H14ClN3O4 — CID 8642986

IUPAC2-[(1R)-1-(2-chloro-4-nitrophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc([C@@H](C)Oc3ccc([N+](=O)[O-])cc3Cl)o2)cc1
InChIInChI=1S/C17H14ClN3O4/c1-10-3-5-12(6-4-10)17-20-19-16(25-17)11(2)24-15-8-7-13(21(22)23)9-14(15)18/h3-9,11H,1-2H3/t11-/m1/s1
InChIKeyOMQDGZANXLXFCD-LLVKDONJSA-N
MW359.77 g/mol
LogP4.75
Rot. Bonds5

About 2-[(1R)-1-(2-chloro-4-nitrophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole

2-[(1R)-1-(2-chloro-4-nitrophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (PubChem CID 8642986) has the molecular formula C17H14ClN3O4 and a molecular weight of 359.77 g/mol. Its IUPAC name is 2-[(1R)-1-(2-chloro-4-nitrophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1R)-1-(2-chloro-4-nitrophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
PubChem CID8642986
Molecular FormulaC17H14ClN3O4
Molecular Weight359.77 g/mol
Exact Mass359.07
IUPAC Name2-[(1R)-1-(2-chloro-4-nitrophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc([C@@H](C)Oc3ccc([N+](=O)[O-])cc3Cl)o2)cc1
InChIInChI=1S/C17H14ClN3O4/c1-10-3-5-12(6-4-10)17-20-19-16(25-17)11(2)24-15-8-7-13(21(22)23)9-14(15)18/h3-9,11H,1-2H3/t11-/m1/s1
InChIKeyOMQDGZANXLXFCD-LLVKDONJSA-N
XLogP4.75
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 54.75
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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Related Compounds

[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989
2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
2-[(1R)-1-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 40517885
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4,5-difluorobenzoate
CID 7699899
2-(4-fluorophenyl)-5-[(1R)-1-(2-nitrophenoxy)ethyl]-1,3,4-oxadiazole
CID 9415745
2-[(1S)-1-(2-chlorophenyl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7698681
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-amino-4-chlorobenzoate
CID 40763008
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,5-dimethoxybenzoate
CID 7716215
2-[1-(2-bromo-4-fluorophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 78812108
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloro-5-methylsulfanylbenzoate
CID 55390069
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 31882487
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55427986

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(2-chloro-4-nitrophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(1R)-1-(2-chloro-4-nitrophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (CID 8642986) is 2-[(1R)-1-(2-chloro-4-nitrophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1R)-1-(2-chloro-4-nitrophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1R)-1-(2-chloro-4-nitrophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc([C@@H](C)Oc3ccc([N+](=O)[O-])cc3Cl)o2)cc1.
What is the InChIKey of 2-[(1R)-1-(2-chloro-4-nitrophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is OMQDGZANXLXFCD-LLVKDONJSA-N. The full InChI is InChI=1S/C17H14ClN3O4/c1-10-3-5-12(6-4-10)17-20-19-16(25-17)11(2)24-15-8-7-13(21(22)23)9-14(15)18/h3-9,11H,1-2H3/t11-/m1/s1.
What are the key properties of 2-[(1R)-1-(2-chloro-4-nitrophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
2-[(1R)-1-(2-chloro-4-nitrophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 359.77 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(2-chloro-4-nitrophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 8642986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).