2-[[4-[3-(4-nitrophenyl)phenoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione

C21H15N3O6 — CID 139680218

IUPAC2-[[4-[3-(4-nitrophenyl)phenoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
SMILESO=c1[nH]c(=O)n(Cc2ccc(Oc3cccc(-c4ccc([N+](=O)[O-])cc4)c3)cc2)o1
InChIInChI=1S/C21H15N3O6/c25-20-22-21(26)30-23(20)13-14-4-10-18(11-5-14)29-19-3-1-2-16(12-19)15-6-8-17(9-7-15)24(27)28/h1-12H,13H2,(H,22,25,26)
InChIKeyIQIBTLPMGVRDJI-UHFFFAOYSA-N
MW405.37 g/mol
LogP3.55
Rot. Bonds6

About 2-[[4-[3-(4-nitrophenyl)phenoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione

2-[[4-[3-(4-nitrophenyl)phenoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione (PubChem CID 139680218) has the molecular formula C21H15N3O6 and a molecular weight of 405.37 g/mol. Its IUPAC name is 2-[[4-[3-(4-nitrophenyl)phenoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione.

Molecular Properties

Compound Name2-[[4-[3-(4-nitrophenyl)phenoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
PubChem CID139680218
Molecular FormulaC21H15N3O6
Molecular Weight405.37 g/mol
Exact Mass405.10
IUPAC Name2-[[4-[3-(4-nitrophenyl)phenoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
SMILESO=c1[nH]c(=O)n(Cc2ccc(Oc3cccc(-c4ccc([N+](=O)[O-])cc4)c3)cc2)o1
InChIInChI=1S/C21H15N3O6/c25-20-22-21(26)30-23(20)13-14-4-10-18(11-5-14)29-19-3-1-2-16(12-19)15-6-8-17(9-7-15)24(27)28/h1-12H,13H2,(H,22,25,26)
InChIKeyIQIBTLPMGVRDJI-UHFFFAOYSA-N
XLogP3.55
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
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

1-chloro-3-(4-nitrophenoxy)benzene
CID 16815
1-ethyl-3-(4-nitrophenoxy)benzene
CID 22968899
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663
1-methyl-3-(4-nitrophenoxy)benzene
CID 16816
1-(4-nitrophenoxy)-3-(trichloromethyl)benzene
CID 12765872
2-[3-(4-nitrophenoxy)phenyl]-1H-benzimidazole
CID 132847259
6-chloro-4-[4-(4-nitrophenoxy)phenyl]-1H-1,3,5-triazin-2-one
CID 135632034
5-methyl-3-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole
CID 15429346
3-methyl-5-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole
CID 173164870
3-(4-nitrophenoxy)benzoate
CID 3680439
1-phenoxy-4-(3-phenylphenoxy)benzene
CID 14832823
2,4,6-tris[4-(4-nitrophenoxy)phenyl]pyridine
CID 71623316

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(4-nitrophenyl)phenoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?
The IUPAC name of 2-[[4-[3-(4-nitrophenyl)phenoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione (CID 139680218) is 2-[[4-[3-(4-nitrophenyl)phenoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione.
What is the SMILES notation for 2-[[4-[3-(4-nitrophenyl)phenoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?
The canonical SMILES for 2-[[4-[3-(4-nitrophenyl)phenoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione is O=c1[nH]c(=O)n(Cc2ccc(Oc3cccc(-c4ccc([N+](=O)[O-])cc4)c3)cc2)o1.
What is the InChIKey of 2-[[4-[3-(4-nitrophenyl)phenoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?
The InChIKey is IQIBTLPMGVRDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O6/c25-20-22-21(26)30-23(20)13-14-4-10-18(11-5-14)29-19-3-1-2-16(12-19)15-6-8-17(9-7-15)24(27)28/h1-12H,13H2,(H,22,25,26).
What are the key properties of 2-[[4-[3-(4-nitrophenyl)phenoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?
2-[[4-[3-(4-nitrophenyl)phenoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione has a molecular weight of 405.37 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(4-nitrophenyl)phenoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione is sourced from PubChem (CID 139680218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).