[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrophenyl]-phenylmethanone

C22H15N3O5 — CID 18197474

IUPAC[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrophenyl]-phenylmethanone
SMILESCc1nc(-c2ccc(Oc3ccc(C(=O)c4ccccc4)cc3[N+](=O)[O-])cc2)no1
InChIInChI=1S/C22H15N3O5/c1-14-23-22(24-30-14)16-7-10-18(11-8-16)29-20-12-9-17(13-19(20)25(27)28)21(26)15-5-3-2-4-6-15/h2-13H,1H3
InChIKeyMBNUEJSSTDXUPY-UHFFFAOYSA-N
MW401.38 g/mol
LogP4.98
Rot. Bonds6

About [4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrophenyl]-phenylmethanone

[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrophenyl]-phenylmethanone (PubChem CID 18197474) has the molecular formula C22H15N3O5 and a molecular weight of 401.38 g/mol. Its IUPAC name is [4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrophenyl]-phenylmethanone
PubChem CID18197474
Molecular FormulaC22H15N3O5
Molecular Weight401.38 g/mol
Exact Mass401.10
IUPAC Name[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrophenyl]-phenylmethanone
SMILESCc1nc(-c2ccc(Oc3ccc(C(=O)c4ccccc4)cc3[N+](=O)[O-])cc2)no1
InChIInChI=1S/C22H15N3O5/c1-14-23-22(24-30-14)16-7-10-18(11-8-16)29-20-12-9-17(13-19(20)25(27)28)21(26)15-5-3-2-4-6-15/h2-13H,1H3
InChIKeyMBNUEJSSTDXUPY-UHFFFAOYSA-N
XLogP4.98
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 54.98
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

(3-nitro-4-phenoxyphenyl)-phenylmethanone
CID 3531975
3-(4-methoxy-3-nitrophenyl)-5-methyl-1,2,4-oxadiazole
CID 616601
4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrobenzonitrile
CID 60503392
5-methyl-3-[3-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazole
CID 60503233
[4-(2-methoxy-4-methylphenoxy)-3-nitrophenyl]-phenylmethanone
CID 9112236
N-[3-(4-benzoyl-2-nitrophenoxy)phenyl]acetamide
CID 40628670
1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanone
CID 9213139
(4-naphthalen-1-yloxy-3-nitrophenyl)-phenylmethanone
CID 1336772
3-(4-benzoyl-2-nitrophenoxy)benzaldehyde
CID 9281409
[3,4-bis(4-nitrophenoxy)phenyl]-phenylmethanone
CID 139816675
5-methyl-3-[3-(4-methyl-3-nitrophenoxy)phenyl]-1,2,4-oxadiazole
CID 70086748
5-methyl-3-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole
CID 15429346

Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrophenyl]-phenylmethanone (CID 18197474) is [4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrophenyl]-phenylmethanone is Cc1nc(-c2ccc(Oc3ccc(C(=O)c4ccccc4)cc3[N+](=O)[O-])cc2)no1.
What is the InChIKey of [4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrophenyl]-phenylmethanone?
The InChIKey is MBNUEJSSTDXUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O5/c1-14-23-22(24-30-14)16-7-10-18(11-8-16)29-20-12-9-17(13-19(20)25(27)28)21(26)15-5-3-2-4-6-15/h2-13H,1H3.
What are the key properties of [4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrophenyl]-phenylmethanone?
[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrophenyl]-phenylmethanone has a molecular weight of 401.38 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 18197474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).