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

C26H26Cl3N5O4 — CID 5278873

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

(2R)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-(2,4,6-trichlorophenyl)prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole (PubChem CID 5278873) has the molecular formula C26H26Cl3N5O4 and a molecular weight of 578.88 g/mol. Its IUPAC name is (2R)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-(2,4,6-trichlorophenyl)prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole.

Molecular Properties

• Compound Name: (2R)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-(2,4,6-trichlorophenyl)prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
• PubChem CID: 5278873
• Molecular Formula: C26H26Cl3N5O4
• Molecular Weight: 578.88 g/mol
• Exact Mass: 577.11
• IUPAC Name: (2R)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-(2,4,6-trichlorophenyl)prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
• SMILES: C[C@]1(COc2ccc(N3CCN(C/C=C/c4c(Cl)cc(Cl)cc4Cl)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
• InChI: InChI=1S/C26H26Cl3N5O4/c1-26(16-33-15-24(34(35)36)30-25(33)38-26)17-37-20-6-4-19(5-7-20)32-11-9-31(10-12-32)8-2-3-21-22(28)13-18(27)14-23(21)29/h2-7,13-15H,8-12,16-17H2,1H3/b3-2+/t26-/m1/s1
• InChIKey: IRNGKEBXLMNZRH-DXPVHIICSA-N
• XLogP: 5.82
• TPSA: 85.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.88
LogP ≤ 5	5.82
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-methyl-6-nitro-2-[[4-[4-[(E)-3-(2,4,6-trichlorophenyl)prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole?

The IUPAC name of (2R)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-(2,4,6-trichlorophenyl)prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole (CID 5278873) is (2R)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-(2,4,6-trichlorophenyl)prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole.

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

The canonical SMILES for (2R)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-(2,4,6-trichlorophenyl)prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole is C[C@]1(COc2ccc(N3CCN(C/C=C/c4c(Cl)cc(Cl)cc4Cl)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1.

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

The InChIKey is IRNGKEBXLMNZRH-DXPVHIICSA-N. The full InChI is InChI=1S/C26H26Cl3N5O4/c1-26(16-33-15-24(34(35)36)30-25(33)38-26)17-37-20-6-4-19(5-7-20)32-11-9-31(10-12-32)8-2-3-21-22(28)13-18(27)14-23(21)29/h2-7,13-15H,8-12,16-17H2,1H3/b3-2+/t26-/m1/s1.

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

(2R)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-(2,4,6-trichlorophenyl)prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole has a molecular weight of 578.88 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-(2,4,6-trichlorophenyl)prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 5278873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).