1-[(2S)-5-(3-nitrophenyl)-2-[5-(3-nitrophenyl)furan-2-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone

C20H14N4O7 — CID 95063785

IUPAC1-[(2S)-5-(3-nitrophenyl)-2-[5-(3-nitrophenyl)furan-2-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)O[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C20H14N4O7/c1-12(25)22-20(31-19(21-22)14-5-3-7-16(11-14)24(28)29)18-9-8-17(30-18)13-4-2-6-15(10-13)23(26)27/h2-11,20H,1H3/t20-/m0/s1
InChIKeyJUABQXBMNUROPO-FQEVSTJZSA-N
MW422.35 g/mol
LogP4.00
Rot. Bonds5

About 1-[(2S)-5-(3-nitrophenyl)-2-[5-(3-nitrophenyl)furan-2-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[(2S)-5-(3-nitrophenyl)-2-[5-(3-nitrophenyl)furan-2-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 95063785) has the molecular formula C20H14N4O7 and a molecular weight of 422.35 g/mol. Its IUPAC name is 1-[(2S)-5-(3-nitrophenyl)-2-[5-(3-nitrophenyl)furan-2-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-5-(3-nitrophenyl)-2-[5-(3-nitrophenyl)furan-2-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID95063785
Molecular FormulaC20H14N4O7
Molecular Weight422.35 g/mol
Exact Mass422.09
IUPAC Name1-[(2S)-5-(3-nitrophenyl)-2-[5-(3-nitrophenyl)furan-2-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)O[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C20H14N4O7/c1-12(25)22-20(31-19(21-22)14-5-3-7-16(11-14)24(28)29)18-9-8-17(30-18)13-4-2-6-15(10-13)23(26)27/h2-11,20H,1H3/t20-/m0/s1
InChIKeyJUABQXBMNUROPO-FQEVSTJZSA-N
XLogP4.00
TPSA141.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(2S)-5-(3-nitrophenyl)-2-[5-(3-nitrophenyl)furan-2-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R)-2-(2-chloro-5-nitrophenyl)-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063794
1-[(2S)-2-(2,4-dichlorophenyl)-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 1203227
4-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]benzonitrile
CID 92712528
[4-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate
CID 92712711
[3-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate
CID 92712675
[2-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate
CID 92712691
1-[5-(3,5-dinitrophenyl)-2-(2-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53052610
1-[(2R)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063846
1-[(2R)-2-[(3-methylphenoxy)methyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92712909
1-[(2S)-5-(3-chlorophenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063811
1-[(2S)-5-(3,5-dinitrophenyl)-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063907
1-[5-(3-methoxyphenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352268

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-5-(3-nitrophenyl)-2-[5-(3-nitrophenyl)furan-2-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[(2S)-5-(3-nitrophenyl)-2-[5-(3-nitrophenyl)furan-2-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 95063785) is 1-[(2S)-5-(3-nitrophenyl)-2-[5-(3-nitrophenyl)furan-2-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[(2S)-5-(3-nitrophenyl)-2-[5-(3-nitrophenyl)furan-2-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[(2S)-5-(3-nitrophenyl)-2-[5-(3-nitrophenyl)furan-2-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)O[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of 1-[(2S)-5-(3-nitrophenyl)-2-[5-(3-nitrophenyl)furan-2-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is JUABQXBMNUROPO-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H14N4O7/c1-12(25)22-20(31-19(21-22)14-5-3-7-16(11-14)24(28)29)18-9-8-17(30-18)13-4-2-6-15(10-13)23(26)27/h2-11,20H,1H3/t20-/m0/s1.
What are the key properties of 1-[(2S)-5-(3-nitrophenyl)-2-[5-(3-nitrophenyl)furan-2-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[(2S)-5-(3-nitrophenyl)-2-[5-(3-nitrophenyl)furan-2-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 422.35 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-5-(3-nitrophenyl)-2-[5-(3-nitrophenyl)furan-2-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 95063785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).