1-[(2R)-5-(3-chlorophenyl)-2-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2H-1,3,4-oxadiazol-3-yl]ethanone

C23H17ClN4O8 — CID 95063838

About 1-[(2R)-5-(3-chlorophenyl)-2-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[(2R)-5-(3-chlorophenyl)-2-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 95063838) has the molecular formula C23H17ClN4O8 and a molecular weight of 512.86 g/mol. Its IUPAC name is 1-[(2R)-5-(3-chlorophenyl)-2-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2R)-5-(3-chlorophenyl)-2-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
• PubChem CID: 95063838
• Molecular Formula: C23H17ClN4O8
• Molecular Weight: 512.86 g/mol
• Exact Mass: 512.07
• IUPAC Name: 1-[(2R)-5-(3-chlorophenyl)-2-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
• SMILES: COc1cc([C@H]2OC(c3cccc(Cl)c3)=NN2C(C)=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C23H17ClN4O8/c1-13(29)26-23(36-22(25-26)14-4-3-5-16(24)10-14)15-6-8-20(21(11-15)34-2)35-19-9-7-17(27(30)31)12-18(19)28(32)33/h3-12,23H,1-2H3/t23-/m1/s1
• InChIKey: NERZITZVQMTXDN-HSZRJFAPSA-N
• XLogP: 5.20
• TPSA: 146.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.86
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-5-(3-chlorophenyl)-2-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2H-1,3,4-oxadiazol-3-yl]ethanone?

The IUPAC name of 1-[(2R)-5-(3-chlorophenyl)-2-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 95063838) is 1-[(2R)-5-(3-chlorophenyl)-2-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2H-1,3,4-oxadiazol-3-yl]ethanone.

What is the SMILES notation for 1-[(2R)-5-(3-chlorophenyl)-2-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2H-1,3,4-oxadiazol-3-yl]ethanone?

The canonical SMILES for 1-[(2R)-5-(3-chlorophenyl)-2-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2H-1,3,4-oxadiazol-3-yl]ethanone is COc1cc([C@H]2OC(c3cccc(Cl)c3)=NN2C(C)=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of 1-[(2R)-5-(3-chlorophenyl)-2-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2H-1,3,4-oxadiazol-3-yl]ethanone?

The InChIKey is NERZITZVQMTXDN-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H17ClN4O8/c1-13(29)26-23(36-22(25-26)14-4-3-5-16(24)10-14)15-6-8-20(21(11-15)34-2)35-19-9-7-17(27(30)31)12-18(19)28(32)33/h3-12,23H,1-2H3/t23-/m1/s1.

What are the key properties of 1-[(2R)-5-(3-chlorophenyl)-2-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2H-1,3,4-oxadiazol-3-yl]ethanone?

1-[(2R)-5-(3-chlorophenyl)-2-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 512.86 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-5-(3-chlorophenyl)-2-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 95063838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).