(4-methylphenyl)-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone

C22H15N3O4 — CID 8895567

IUPAC(4-methylphenyl)-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone
SMILESCc1ccc(C(=O)c2ccccc2-c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1
InChIInChI=1S/C22H15N3O4/c1-14-9-11-15(12-10-14)20(26)18-7-2-3-8-19(18)22-23-21(24-29-22)16-5-4-6-17(13-16)25(27)28/h2-13H,1H3
InChIKeyBAEHMBYCUUQQJM-UHFFFAOYSA-N
MW385.38 g/mol
LogP4.85
Rot. Bonds5

About (4-methylphenyl)-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone

(4-methylphenyl)-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone (PubChem CID 8895567) has the molecular formula C22H15N3O4 and a molecular weight of 385.38 g/mol. Its IUPAC name is (4-methylphenyl)-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone
PubChem CID8895567
Molecular FormulaC22H15N3O4
Molecular Weight385.38 g/mol
Exact Mass385.11
IUPAC Name(4-methylphenyl)-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone
SMILESCc1ccc(C(=O)c2ccccc2-c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1
InChIInChI=1S/C22H15N3O4/c1-14-9-11-15(12-10-14)20(26)18-7-2-3-8-19(18)22-23-21(24-29-22)16-5-4-6-17(13-16)25(27)28/h2-13H,1H3
InChIKeyBAEHMBYCUUQQJM-UHFFFAOYSA-N
XLogP4.85
TPSA99.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 54.85
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

5-(4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 877489
5-(2-methylfuran-3-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 8895133
N-methyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 1247975
5-(2,4-dinitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 8895313
3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 883697
5-(furan-2-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 699740
5-(2-methyl-3-nitrophenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 878037
5-(5-chloro-2-methoxyphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 936656
3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344757
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]-(4-methylphenyl)methanone;hydrochloride
CID 120864049
ethyl 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474664

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone?
The IUPAC name of (4-methylphenyl)-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone (CID 8895567) is (4-methylphenyl)-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone.
What is the SMILES notation for (4-methylphenyl)-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone?
The canonical SMILES for (4-methylphenyl)-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone is Cc1ccc(C(=O)c2ccccc2-c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1.
What is the InChIKey of (4-methylphenyl)-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone?
The InChIKey is BAEHMBYCUUQQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4/c1-14-9-11-15(12-10-14)20(26)18-7-2-3-8-19(18)22-23-21(24-29-22)16-5-4-6-17(13-16)25(27)28/h2-13H,1H3.
What are the key properties of (4-methylphenyl)-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone?
(4-methylphenyl)-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone has a molecular weight of 385.38 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone is sourced from PubChem (CID 8895567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).