2-amino-5-[4-(difluoromethoxy)phenyl]-5-(3-hydroxyphenyl)-3-methylimidazol-4-one;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione

C₃₂H₂₅F₄N₃O₇ — CID 159895842

About 2-amino-5-[4-(difluoromethoxy)phenyl]-5-(3-hydroxyphenyl)-3-methylimidazol-4-one;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione

2-amino-5-[4-(difluoromethoxy)phenyl]-5-(3-hydroxyphenyl)-3-methylimidazol-4-one;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione (PubChem CID 159895842) has the molecular formula C₃₂H₂₅F₄N₃O₇ and a molecular weight of 639.56 g/mol. Its IUPAC name is 2-amino-5-[4-(difluoromethoxy)phenyl]-5-(3-hydroxyphenyl)-3-methylimidazol-4-one;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione.

Molecular Properties

• Compound Name: 2-amino-5-[4-(difluoromethoxy)phenyl]-5-(3-hydroxyphenyl)-3-methylimidazol-4-one;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione
• PubChem CID: 159895842
• Molecular Formula: C₃₂H₂₅F₄N₃O₇
• Molecular Weight: 639.56 g/mol
• Exact Mass: 639.16
• IUPAC Name: 2-amino-5-[4-(difluoromethoxy)phenyl]-5-(3-hydroxyphenyl)-3-methylimidazol-4-one;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione
• SMILES: CN1C(=O)C(c2ccc(OC(F)F)cc2)(c2cccc(O)c2)N=C1N.O=C(C(=O)c1cccc(O)c1)c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C17H15F2N3O3.C15H10F2O4/c1-22-14(24)17(21-16(22)20,11-3-2-4-12(23)9-11)10-5-7-13(8-6-10)25-15(18)19;16-15(17)21-12-6-4-9(5-7-12)13(19)14(20)10-2-1-3-11(18)8-10/h2-9,15,23H,1H3,(H2,20,21);1-8,15,18H
• InChIKey: NVIGPQKRRMTTAL-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 151.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.56
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-(difluoromethoxy)phenyl]-5-(3-hydroxyphenyl)-3-methylimidazol-4-one;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione?

The IUPAC name of 2-amino-5-[4-(difluoromethoxy)phenyl]-5-(3-hydroxyphenyl)-3-methylimidazol-4-one;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione (CID 159895842) is 2-amino-5-[4-(difluoromethoxy)phenyl]-5-(3-hydroxyphenyl)-3-methylimidazol-4-one;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione.

What is the SMILES notation for 2-amino-5-[4-(difluoromethoxy)phenyl]-5-(3-hydroxyphenyl)-3-methylimidazol-4-one;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione?

The canonical SMILES for 2-amino-5-[4-(difluoromethoxy)phenyl]-5-(3-hydroxyphenyl)-3-methylimidazol-4-one;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione is CN1C(=O)C(c2ccc(OC(F)F)cc2)(c2cccc(O)c2)N=C1N.O=C(C(=O)c1cccc(O)c1)c1ccc(OC(F)F)cc1.

What is the InChIKey of 2-amino-5-[4-(difluoromethoxy)phenyl]-5-(3-hydroxyphenyl)-3-methylimidazol-4-one;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione?

The InChIKey is NVIGPQKRRMTTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O3.C15H10F2O4/c1-22-14(24)17(21-16(22)20,11-3-2-4-12(23)9-11)10-5-7-13(8-6-10)25-15(18)19;16-15(17)21-12-6-4-9(5-7-12)13(19)14(20)10-2-1-3-11(18)8-10/h2-9,15,23H,1H3,(H2,20,21);1-8,15,18H.

What are the key properties of 2-amino-5-[4-(difluoromethoxy)phenyl]-5-(3-hydroxyphenyl)-3-methylimidazol-4-one;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione?

2-amino-5-[4-(difluoromethoxy)phenyl]-5-(3-hydroxyphenyl)-3-methylimidazol-4-one;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione has a molecular weight of 639.56 g/mol, XLogP of 5.08, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[4-(difluoromethoxy)phenyl]-5-(3-hydroxyphenyl)-3-methylimidazol-4-one;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 159895842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159895842 — identifiers, structure, computed properties (public domain)

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