3-(2-hydroxyphenyl)-3a-methyl-5-(4-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C24H19N3O6 — CID 4028177

IUPAC3-(2-hydroxyphenyl)-3a-methyl-5-(4-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCC12C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C1ON(c1ccccc1)C2c1ccccc1O
InChIInChI=1S/C24H19N3O6/c1-24-20(18-9-5-6-10-19(18)28)26(16-7-3-2-4-8-16)33-21(24)22(29)25(23(24)30)15-11-13-17(14-12-15)27(31)32/h2-14,20-21,28H,1H3
InChIKeyZDRRJDFHNXHBLR-UHFFFAOYSA-N
MW445.43 g/mol
LogP3.74
Rot. Bonds4

About 3-(2-hydroxyphenyl)-3a-methyl-5-(4-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

3-(2-hydroxyphenyl)-3a-methyl-5-(4-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 4028177) has the molecular formula C24H19N3O6 and a molecular weight of 445.43 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-3a-methyl-5-(4-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-3a-methyl-5-(4-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID4028177
Molecular FormulaC24H19N3O6
Molecular Weight445.43 g/mol
Exact Mass445.13
IUPAC Name3-(2-hydroxyphenyl)-3a-methyl-5-(4-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCC12C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C1ON(c1ccccc1)C2c1ccccc1O
InChIInChI=1S/C24H19N3O6/c1-24-20(18-9-5-6-10-19(18)28)26(16-7-3-2-4-8-16)33-21(24)22(29)25(23(24)30)15-11-13-17(14-12-15)27(31)32/h2-14,20-21,28H,1H3
InChIKeyZDRRJDFHNXHBLR-UHFFFAOYSA-N
XLogP3.74
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S,3aR,6aR)-5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98457001
(3S,3aR,6aR)-3a-methyl-5-(3-nitrophenyl)-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124756775
5-(4-fluorophenyl)-3a-(4-nitrophenyl)-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3418660
5-(4-chlorophenyl)-3a-methyl-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3733904
(3R,3aS,6aR)-3-(4-methoxyphenyl)-3a-methyl-5-(3-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98345687
(3S,3aR,6aS)-3-(4-methoxyphenyl)-3a-methyl-5-(3-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6584629
(3S,3aR,6aR)-5-(4-methoxyphenyl)-3a-methyl-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7420456
3-(4-methoxyphenyl)-3a-methyl-2,5-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3539395
5-(3,4-dichlorophenyl)-3a-(4-nitrophenyl)-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3622263
5-(3,5-dichlorophenyl)-3-(4-hydroxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 5171870
(3S,3aR,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 42579018
3-(4-hydroxyphenyl)-3a-methyl-2-phenyl-5-(2,4,6-trimethylphenyl)-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 5058501

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-3a-methyl-5-(4-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 3-(2-hydroxyphenyl)-3a-methyl-5-(4-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 4028177) is 3-(2-hydroxyphenyl)-3a-methyl-5-(4-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 3-(2-hydroxyphenyl)-3a-methyl-5-(4-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 3-(2-hydroxyphenyl)-3a-methyl-5-(4-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is CC12C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C1ON(c1ccccc1)C2c1ccccc1O.
What is the InChIKey of 3-(2-hydroxyphenyl)-3a-methyl-5-(4-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is ZDRRJDFHNXHBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O6/c1-24-20(18-9-5-6-10-19(18)28)26(16-7-3-2-4-8-16)33-21(24)22(29)25(23(24)30)15-11-13-17(14-12-15)27(31)32/h2-14,20-21,28H,1H3.
What are the key properties of 3-(2-hydroxyphenyl)-3a-methyl-5-(4-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
3-(2-hydroxyphenyl)-3a-methyl-5-(4-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 445.43 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-3a-methyl-5-(4-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 4028177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).