(E)-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

C22H19ClN4O4 — CID 42764578

About (E)-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 42764578) has the molecular formula C22H19ClN4O4 and a molecular weight of 438.87 g/mol. Its IUPAC name is (E)-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
• PubChem CID: 42764578
• Molecular Formula: C22H19ClN4O4
• Molecular Weight: 438.87 g/mol
• Exact Mass: 438.11
• IUPAC Name: (E)-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCCCC1c1nc(-c2cccc(Cl)c2)no1
• InChI: InChI=1S/C22H19ClN4O4/c23-17-5-3-4-16(14-17)21-24-22(31-25-21)19-6-1-2-13-26(19)20(28)12-9-15-7-10-18(11-8-15)27(29)30/h3-5,7-12,14,19H,1-2,6,13H2/b12-9+
• InChIKey: MFRPCOYKIAUHGH-FMIVXFBMSA-N
• XLogP: 5.07
• TPSA: 102.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.87
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (E)-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one (CID 42764578) is (E)-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCCCC1c1nc(-c2cccc(Cl)c2)no1.

What is the InChIKey of (E)-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?

The InChIKey is MFRPCOYKIAUHGH-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H19ClN4O4/c23-17-5-3-4-16(14-17)21-24-22(31-25-21)19-6-1-2-13-26(19)20(28)12-9-15-7-10-18(11-8-15)27(29)30/h3-5,7-12,14,19H,1-2,6,13H2/b12-9+.

What are the key properties of (E)-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?

(E)-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 438.87 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 42764578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).