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

IUPAC2-amino-5-[4-(difluoromethoxy)phenyl]-5-(3-hydroxyphenyl)-3-methylimidazol-4-one;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione
SMILESCN1C(=O)C(c2ccc(OC(F)F)cc2)(c2cccc(O)c2)N=C1N.O=C(C(=O)c1cccc(O)c1)c1ccc(OC(F)F)cc1
InChIInChI=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
InChIKeyNVIGPQKRRMTTAL-UHFFFAOYSA-N
MW639.56 g/mol
LogP5.08
Rot. Bonds9

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 Name2-amino-5-[4-(difluoromethoxy)phenyl]-5-(3-hydroxyphenyl)-3-methylimidazol-4-one;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione
PubChem CID159895842
Molecular FormulaC32H25F4N3O7
Molecular Weight639.56 g/mol
Exact Mass639.16
IUPAC Name2-amino-5-[4-(difluoromethoxy)phenyl]-5-(3-hydroxyphenyl)-3-methylimidazol-4-one;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione
SMILESCN1C(=O)C(c2ccc(OC(F)F)cc2)(c2cccc(O)c2)N=C1N.O=C(C(=O)c1cccc(O)c1)c1ccc(OC(F)F)cc1
InChIInChI=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
InChIKeyNVIGPQKRRMTTAL-UHFFFAOYSA-N
XLogP5.08
TPSA151.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.56
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).