4-tert-butyl-N-[4-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzamide

C26H24N4O4 — CID 3660517

IUPAC4-tert-butyl-N-[4-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzamide
SMILESCc1ccc(-c2nc(-c3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H24N4O4/c1-16-5-6-19(15-22(16)30(32)33)25-28-23(29-34-25)17-9-13-21(14-10-17)27-24(31)18-7-11-20(12-8-18)26(2,3)4/h5-15H,1-4H3,(H,27,31)
InChIKeyQGGYWLUMDHPCBF-UHFFFAOYSA-N
MW456.50 g/mol
LogP6.17
Rot. Bonds5

About 4-tert-butyl-N-[4-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzamide

4-tert-butyl-N-[4-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzamide (PubChem CID 3660517) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzamide
PubChem CID3660517
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name4-tert-butyl-N-[4-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzamide
SMILESCc1ccc(-c2nc(-c3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H24N4O4/c1-16-5-6-19(15-22(16)30(32)33)25-28-23(29-34-25)17-9-13-21(14-10-17)27-24(31)18-7-11-20(12-8-18)26(2,3)4/h5-15H,1-4H3,(H,27,31)
InChIKeyQGGYWLUMDHPCBF-UHFFFAOYSA-N
XLogP6.17
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 56.17
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[4-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzamide (CID 3660517) is 4-tert-butyl-N-[4-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[4-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzamide is Cc1ccc(-c2nc(-c3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3)no2)cc1[N+](=O)[O-].
What is the InChIKey of 4-tert-butyl-N-[4-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzamide?
The InChIKey is QGGYWLUMDHPCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-16-5-6-19(15-22(16)30(32)33)25-28-23(29-34-25)17-9-13-21(14-10-17)27-24(31)18-7-11-20(12-8-18)26(2,3)4/h5-15H,1-4H3,(H,27,31).
What are the key properties of 4-tert-butyl-N-[4-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzamide?
4-tert-butyl-N-[4-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzamide has a molecular weight of 456.50 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzamide is sourced from PubChem (CID 3660517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).