methyl 4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzoate

C20H19N3O5 — CID 21105769

IUPACmethyl 4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19N3O5/c1-20(2,3)14-8-5-12(6-9-14)17-21-22-18(28-17)15-10-7-13(19(24)27-4)11-16(15)23(25)26/h5-11H,1-4H3
InChIKeyBSELARZKSGPQED-UHFFFAOYSA-N
MW381.39 g/mol
LogP4.40
Rot. Bonds4

About methyl 4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzoate

methyl 4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzoate (PubChem CID 21105769) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is methyl 4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzoate
PubChem CID21105769
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Namemethyl 4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19N3O5/c1-20(2,3)14-8-5-12(6-9-14)17-21-22-18(28-17)15-10-7-13(19(24)27-4)11-16(15)23(25)26/h5-11H,1-4H3
InChIKeyBSELARZKSGPQED-UHFFFAOYSA-N
XLogP4.40
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl 3-nitro-4-pyridin-4-ylbenzoate
CID 46317476
methyl 3-nitro-4-(1H-pyrazol-4-yl)benzoate
CID 115512427
methyl 3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
CID 177007637
methyl 4-(5-methylthiophen-2-yl)-3-nitrobenzoate
CID 115512510
methyl 4-[5-(3,4,5-trimethylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 58104852
methyl 4-(3-bromofuran-2-yl)-3-nitrobenzoate
CID 115512499
methyl 4-[5-(4-tert-butylphenyl)-1,3-oxazol-2-yl]benzoate
CID 164863176
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
[4-[[[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl]phenyl] acetate
CID 58104897
methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
CID 56529289
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
CID 55403913
methyl 3-nitro-4-[2-(trifluoromethoxy)phenyl]benzoate
CID 134634430

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzoate?
The IUPAC name of methyl 4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzoate (CID 21105769) is methyl 4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzoate is COC(=O)c1ccc(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzoate?
The InChIKey is BSELARZKSGPQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-20(2,3)14-8-5-12(6-9-14)17-21-22-18(28-17)15-10-7-13(19(24)27-4)11-16(15)23(25)26/h5-11H,1-4H3.
What are the key properties of methyl 4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzoate?
methyl 4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzoate has a molecular weight of 381.39 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzoate is sourced from PubChem (CID 21105769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).