2-[4-[5-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide

C21H16N4O7 — CID 19328542

IUPAC2-[4-[5-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(-c2noc(-c3ccc(COc4ccc([N+](=O)[O-])cc4)o3)n2)cc1
InChIInChI=1S/C21H16N4O7/c22-19(26)12-30-15-5-1-13(2-6-15)20-23-21(32-24-20)18-10-9-17(31-18)11-29-16-7-3-14(4-8-16)25(27)28/h1-10H,11-12H2,(H2,22,26)
InChIKeyPZYOCTYFSWFPQH-UHFFFAOYSA-N
MW436.38 g/mol
LogP3.35
Rot. Bonds9

About 2-[4-[5-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide

2-[4-[5-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide (PubChem CID 19328542) has the molecular formula C21H16N4O7 and a molecular weight of 436.38 g/mol. Its IUPAC name is 2-[4-[5-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[5-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
PubChem CID19328542
Molecular FormulaC21H16N4O7
Molecular Weight436.38 g/mol
Exact Mass436.10
IUPAC Name2-[4-[5-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(-c2noc(-c3ccc(COc4ccc([N+](=O)[O-])cc4)o3)n2)cc1
InChIInChI=1S/C21H16N4O7/c22-19(26)12-30-15-5-1-13(2-6-15)20-23-21(32-24-20)18-10-9-17(31-18)11-29-16-7-3-14(4-8-16)25(27)28/h1-10H,11-12H2,(H2,22,26)
InChIKeyPZYOCTYFSWFPQH-UHFFFAOYSA-N
XLogP3.35
TPSA156.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

2-[4-[5-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 19328575
5-[5-[(3-methoxyphenoxy)methyl]furan-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19330771
3-(2,4-dichlorophenyl)-5-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazole
CID 19326555
2-[4-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 19328455
1-[4-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methoxy]phenyl]ethanone
CID 19326322
2-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 19328748
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
2-[4-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 19328461
5-[4-[(4-methoxyphenoxy)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19330837
3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 974907
2-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 19582150
2-[4-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 135577426

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide?
The IUPAC name of 2-[4-[5-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide (CID 19328542) is 2-[4-[5-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[5-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[5-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide is NC(=O)COc1ccc(-c2noc(-c3ccc(COc4ccc([N+](=O)[O-])cc4)o3)n2)cc1.
What is the InChIKey of 2-[4-[5-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide?
The InChIKey is PZYOCTYFSWFPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O7/c22-19(26)12-30-15-5-1-13(2-6-15)20-23-21(32-24-20)18-10-9-17(31-18)11-29-16-7-3-14(4-8-16)25(27)28/h1-10H,11-12H2,(H2,22,26).
What are the key properties of 2-[4-[5-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide?
2-[4-[5-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide has a molecular weight of 436.38 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide is sourced from PubChem (CID 19328542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).