3-(2,4-dichlorophenyl)-5-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazole

C19H11Cl2N3O5 — CID 19326555

IUPAC3-(2,4-dichlorophenyl)-5-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(OCc2ccc(-c3nc(-c4ccc(Cl)cc4Cl)no3)o2)cc1
InChIInChI=1S/C19H11Cl2N3O5/c20-11-1-7-15(16(21)9-11)18-22-19(29-23-18)17-8-6-14(28-17)10-27-13-4-2-12(3-5-13)24(25)26/h1-9H,10H2
InChIKeyCSSPKGYVKVKZIO-UHFFFAOYSA-N
MW432.22 g/mol
LogP5.79
Rot. Bonds6

About 3-(2,4-dichlorophenyl)-5-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazole

3-(2,4-dichlorophenyl)-5-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazole (PubChem CID 19326555) has the molecular formula C19H11Cl2N3O5 and a molecular weight of 432.22 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-5-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-5-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazole
PubChem CID19326555
Molecular FormulaC19H11Cl2N3O5
Molecular Weight432.22 g/mol
Exact Mass431.01
IUPAC Name3-(2,4-dichlorophenyl)-5-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(OCc2ccc(-c3nc(-c4ccc(Cl)cc4Cl)no3)o2)cc1
InChIInChI=1S/C19H11Cl2N3O5/c20-11-1-7-15(16(21)9-11)18-22-19(29-23-18)17-8-6-14(28-17)10-27-13-4-2-12(3-5-13)24(25)26/h1-9H,10H2
InChIKeyCSSPKGYVKVKZIO-UHFFFAOYSA-N
XLogP5.79
TPSA104.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.22
LogP ≤ 55.79
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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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-5-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2,4-dichlorophenyl)-5-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazole (CID 19326555) is 3-(2,4-dichlorophenyl)-5-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-5-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2,4-dichlorophenyl)-5-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazole is O=[N+]([O-])c1ccc(OCc2ccc(-c3nc(-c4ccc(Cl)cc4Cl)no3)o2)cc1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-5-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazole?
The InChIKey is CSSPKGYVKVKZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2N3O5/c20-11-1-7-15(16(21)9-11)18-22-19(29-23-18)17-8-6-14(28-17)10-27-13-4-2-12(3-5-13)24(25)26/h1-9H,10H2.
What are the key properties of 3-(2,4-dichlorophenyl)-5-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazole?
3-(2,4-dichlorophenyl)-5-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazole has a molecular weight of 432.22 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-5-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 19326555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).