5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one

C22H16F3N3O6 — CID 2917865

IUPAC5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(C(=O)c2ccccc2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C22H16F3N3O6/c23-22(24,25)21(31)17(19(29)12-5-2-1-3-6-12)18(26-20(30)27-21)16-10-9-15(34-16)13-7-4-8-14(11-13)28(32)33/h1-11,17-18,31H,(H2,26,27,30)
InChIKeySWDHZKXTZGDMIV-UHFFFAOYSA-N
MW475.38 g/mol
LogP3.96
Rot. Bonds5

About 5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one

5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 2917865) has the molecular formula C22H16F3N3O6 and a molecular weight of 475.38 g/mol. Its IUPAC name is 5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID2917865
Molecular FormulaC22H16F3N3O6
Molecular Weight475.38 g/mol
Exact Mass475.10
IUPAC Name5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(C(=O)c2ccccc2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C22H16F3N3O6/c23-22(24,25)21(31)17(19(29)12-5-2-1-3-6-12)18(26-20(30)27-21)16-10-9-15(34-16)13-7-4-8-14(11-13)28(32)33/h1-11,17-18,31H,(H2,26,27,30)
InChIKeySWDHZKXTZGDMIV-UHFFFAOYSA-N
XLogP3.96
TPSA134.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 2917865) is 5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1NC(c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(C(=O)c2ccccc2)C(O)(C(F)(F)F)N1.
What is the InChIKey of 5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is SWDHZKXTZGDMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O6/c23-22(24,25)21(31)17(19(29)12-5-2-1-3-6-12)18(26-20(30)27-21)16-10-9-15(34-16)13-7-4-8-14(11-13)28(32)33/h1-11,17-18,31H,(H2,26,27,30).
What are the key properties of 5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one?
5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 475.38 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 2917865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).