(2R)-2-[[4-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole

C26H28ClN5O4 — CID 5278875

About (2R)-2-[[4-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole

(2R)-2-[[4-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole (PubChem CID 5278875) has the molecular formula C26H28ClN5O4 and a molecular weight of 509.99 g/mol. Its IUPAC name is (2R)-2-[[4-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole.

Molecular Properties

• Compound Name: (2R)-2-[[4-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
• PubChem CID: 5278875
• Molecular Formula: C26H28ClN5O4
• Molecular Weight: 509.99 g/mol
• Exact Mass: 509.18
• IUPAC Name: (2R)-2-[[4-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
• SMILES: C[C@]1(COc2ccc(N3CCN(C/C=C/c4ccc(Cl)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
• InChI: InChI=1S/C26H28ClN5O4/c1-26(18-31-17-24(32(33)34)28-25(31)36-26)19-35-23-10-8-22(9-11-23)30-15-13-29(14-16-30)12-2-3-20-4-6-21(27)7-5-20/h2-11,17H,12-16,18-19H2,1H3/b3-2+/t26-/m1/s1
• InChIKey: BMKGTQNODMLALD-DXPVHIICSA-N
• XLogP: 4.51
• TPSA: 85.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.99
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', '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 (2R)-2-[[4-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?

The IUPAC name of (2R)-2-[[4-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole (CID 5278875) is (2R)-2-[[4-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole.

What is the SMILES notation for (2R)-2-[[4-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?

The canonical SMILES for (2R)-2-[[4-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole is C[C@]1(COc2ccc(N3CCN(C/C=C/c4ccc(Cl)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1.

What is the InChIKey of (2R)-2-[[4-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?

The InChIKey is BMKGTQNODMLALD-DXPVHIICSA-N. The full InChI is InChI=1S/C26H28ClN5O4/c1-26(18-31-17-24(32(33)34)28-25(31)36-26)19-35-23-10-8-22(9-11-23)30-15-13-29(14-16-30)12-2-3-20-4-6-21(27)7-5-20/h2-11,17H,12-16,18-19H2,1H3/b3-2+/t26-/m1/s1.

What are the key properties of (2R)-2-[[4-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?

(2R)-2-[[4-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole has a molecular weight of 509.99 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 5278875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).