2,6-dimethoxy-4-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]phenol

C23H19N3O5 — CID 3327126

IUPAC2,6-dimethoxy-4-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]phenol
SMILESCOc1cc(-c2nc(-c3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)[nH]2)cc(OC)c1O
InChIInChI=1S/C23H19N3O5/c1-30-18-12-16(13-19(31-2)22(18)27)23-24-20(14-6-4-3-5-7-14)21(25-23)15-8-10-17(11-9-15)26(28)29/h3-13,27H,1-2H3,(H,24,25)
InChIKeyFCOKMUVJXCHDHM-UHFFFAOYSA-N
MW417.42 g/mol
LogP5.04
Rot. Bonds6

About 2,6-dimethoxy-4-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]phenol

2,6-dimethoxy-4-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]phenol (PubChem CID 3327126) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]phenol.

Molecular Properties

Compound Name2,6-dimethoxy-4-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]phenol
PubChem CID3327126
Molecular FormulaC23H19N3O5
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC Name2,6-dimethoxy-4-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]phenol
SMILESCOc1cc(-c2nc(-c3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)[nH]2)cc(OC)c1O
InChIInChI=1S/C23H19N3O5/c1-30-18-12-16(13-19(31-2)22(18)27)23-24-20(14-6-4-3-5-7-14)21(25-23)15-8-10-17(11-9-15)26(28)29/h3-13,27H,1-2H3,(H,24,25)
InChIKeyFCOKMUVJXCHDHM-UHFFFAOYSA-N
XLogP5.04
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.42
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]phenol?
The IUPAC name of 2,6-dimethoxy-4-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]phenol (CID 3327126) is 2,6-dimethoxy-4-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]phenol.
What is the SMILES notation for 2,6-dimethoxy-4-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]phenol?
The canonical SMILES for 2,6-dimethoxy-4-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]phenol is COc1cc(-c2nc(-c3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)[nH]2)cc(OC)c1O.
What is the InChIKey of 2,6-dimethoxy-4-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]phenol?
The InChIKey is FCOKMUVJXCHDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5/c1-30-18-12-16(13-19(31-2)22(18)27)23-24-20(14-6-4-3-5-7-14)21(25-23)15-8-10-17(11-9-15)26(28)29/h3-13,27H,1-2H3,(H,24,25).
What are the key properties of 2,6-dimethoxy-4-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]phenol?
2,6-dimethoxy-4-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]phenol has a molecular weight of 417.42 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]phenol is sourced from PubChem (CID 3327126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).