1-[(4R,5S)-5-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,5-dihydroimidazol-1-yl]-2-methylpropan-1-one

C26H24ClN3O4 — CID 10238844

About 1-[(4R,5S)-5-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,5-dihydroimidazol-1-yl]-2-methylpropan-1-one

1-[(4R,5S)-5-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,5-dihydroimidazol-1-yl]-2-methylpropan-1-one (PubChem CID 10238844) has the molecular formula C26H24ClN3O4 and a molecular weight of 477.95 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,5-dihydroimidazol-1-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(4R,5S)-5-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,5-dihydroimidazol-1-yl]-2-methylpropan-1-one
• PubChem CID: 10238844
• Molecular Formula: C26H24ClN3O4
• Molecular Weight: 477.95 g/mol
• Exact Mass: 477.15
• IUPAC Name: 1-[(4R,5S)-5-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,5-dihydroimidazol-1-yl]-2-methylpropan-1-one
• SMILES: COc1ccc([C@H]2N=C(c3ccc([N+](=O)[O-])cc3)N(C(=O)C(C)C)[C@H]2c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C26H24ClN3O4/c1-16(2)26(31)29-24(18-4-10-20(27)11-5-18)23(17-8-14-22(34-3)15-9-17)28-25(29)19-6-12-21(13-7-19)30(32)33/h4-16,23-24H,1-3H3/t23-,24+/m1/s1
• InChIKey: HCXZBKOQCHOYIT-RPWUZVMVSA-N
• XLogP: 5.98
• TPSA: 85.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.95
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(4R,5S)-5-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,5-dihydroimidazol-1-yl]-2-methylpropan-1-one?

The IUPAC name of 1-[(4R,5S)-5-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,5-dihydroimidazol-1-yl]-2-methylpropan-1-one (CID 10238844) is 1-[(4R,5S)-5-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,5-dihydroimidazol-1-yl]-2-methylpropan-1-one.

What is the SMILES notation for 1-[(4R,5S)-5-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,5-dihydroimidazol-1-yl]-2-methylpropan-1-one?

The canonical SMILES for 1-[(4R,5S)-5-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,5-dihydroimidazol-1-yl]-2-methylpropan-1-one is COc1ccc([C@H]2N=C(c3ccc([N+](=O)[O-])cc3)N(C(=O)C(C)C)[C@H]2c2ccc(Cl)cc2)cc1.

What is the InChIKey of 1-[(4R,5S)-5-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,5-dihydroimidazol-1-yl]-2-methylpropan-1-one?

The InChIKey is HCXZBKOQCHOYIT-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H24ClN3O4/c1-16(2)26(31)29-24(18-4-10-20(27)11-5-18)23(17-8-14-22(34-3)15-9-17)28-25(29)19-6-12-21(13-7-19)30(32)33/h4-16,23-24H,1-3H3/t23-,24+/m1/s1.

What are the key properties of 1-[(4R,5S)-5-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,5-dihydroimidazol-1-yl]-2-methylpropan-1-one?

1-[(4R,5S)-5-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,5-dihydroimidazol-1-yl]-2-methylpropan-1-one has a molecular weight of 477.95 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,5S)-5-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,5-dihydroimidazol-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 10238844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).