1-[(2R)-5-(4-chloro-3-nitrophenyl)-2-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

C22H16ClN3O4 — CID 92712783

IUPAC1-[(2R)-5-(4-chloro-3-nitrophenyl)-2-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(Cl)c([N+](=O)[O-])c2)O[C@@H]1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H16ClN3O4/c1-14(27)25-22(17-9-7-16(8-10-17)15-5-3-2-4-6-15)30-21(24-25)18-11-12-19(23)20(13-18)26(28)29/h2-13,22H,1H3/t22-/m1/s1
InChIKeyFALDUEXQXYSSJX-JOCHJYFZSA-N
MW421.84 g/mol
LogP5.15
Rot. Bonds4

About 1-[(2R)-5-(4-chloro-3-nitrophenyl)-2-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[(2R)-5-(4-chloro-3-nitrophenyl)-2-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 92712783) has the molecular formula C22H16ClN3O4 and a molecular weight of 421.84 g/mol. Its IUPAC name is 1-[(2R)-5-(4-chloro-3-nitrophenyl)-2-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-5-(4-chloro-3-nitrophenyl)-2-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID92712783
Molecular FormulaC22H16ClN3O4
Molecular Weight421.84 g/mol
Exact Mass421.08
IUPAC Name1-[(2R)-5-(4-chloro-3-nitrophenyl)-2-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(Cl)c([N+](=O)[O-])c2)O[C@@H]1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H16ClN3O4/c1-14(27)25-22(17-9-7-16(8-10-17)15-5-3-2-4-6-15)30-21(24-25)18-11-12-19(23)20(13-18)26(28)29/h2-13,22H,1H3/t22-/m1/s1
InChIKeyFALDUEXQXYSSJX-JOCHJYFZSA-N
XLogP5.15
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.84
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[(2R)-5-(4-chloro-3-nitrophenyl)-2-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[(2R)-5-(4-chloro-3-nitrophenyl)-2-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 92712783) is 1-[(2R)-5-(4-chloro-3-nitrophenyl)-2-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[(2R)-5-(4-chloro-3-nitrophenyl)-2-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[(2R)-5-(4-chloro-3-nitrophenyl)-2-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(c2ccc(Cl)c([N+](=O)[O-])c2)O[C@@H]1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-[(2R)-5-(4-chloro-3-nitrophenyl)-2-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is FALDUEXQXYSSJX-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H16ClN3O4/c1-14(27)25-22(17-9-7-16(8-10-17)15-5-3-2-4-6-15)30-21(24-25)18-11-12-19(23)20(13-18)26(28)29/h2-13,22H,1H3/t22-/m1/s1.
What are the key properties of 1-[(2R)-5-(4-chloro-3-nitrophenyl)-2-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[(2R)-5-(4-chloro-3-nitrophenyl)-2-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 421.84 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-5-(4-chloro-3-nitrophenyl)-2-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 92712783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).