(3R,3aR,6aR)-3-(4-hydroxyphenyl)-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C23H17N3O6 — CID 51525624

IUPAC(3R,3aR,6aR)-3-(4-hydroxyphenyl)-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(O)cc2)C(=O)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H17N3O6/c27-18-11-9-14(10-12-18)20-19-21(32-25(20)15-5-2-1-3-6-15)23(29)24(22(19)28)16-7-4-8-17(13-16)26(30)31/h1-13,19-21,27H/t19-,20+,21-/m1/s1
InChIKeyWBDAZJPYKCQBNH-QHAWAJNXSA-N
MW431.40 g/mol
LogP3.35
Rot. Bonds4

About (3R,3aR,6aR)-3-(4-hydroxyphenyl)-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aR,6aR)-3-(4-hydroxyphenyl)-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 51525624) has the molecular formula C23H17N3O6 and a molecular weight of 431.40 g/mol. Its IUPAC name is (3R,3aR,6aR)-3-(4-hydroxyphenyl)-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aR,6aR)-3-(4-hydroxyphenyl)-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID51525624
Molecular FormulaC23H17N3O6
Molecular Weight431.40 g/mol
Exact Mass431.11
IUPAC Name(3R,3aR,6aR)-3-(4-hydroxyphenyl)-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(O)cc2)C(=O)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H17N3O6/c27-18-11-9-14(10-12-18)20-19-21(32-25(20)15-5-2-1-3-6-15)23(29)24(22(19)28)16-7-4-8-17(13-16)26(30)31/h1-13,19-21,27H/t19-,20+,21-/m1/s1
InChIKeyWBDAZJPYKCQBNH-QHAWAJNXSA-N
XLogP3.35
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

5-(3-nitrophenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23822408
(3R,3aS,6aS)-3-(4-methylphenyl)-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6580169
(3S,3aR,6aR)-2-(3-nitrophenyl)-3,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98358407
(3S,3aR,6aR)-3-[4-(dimethylamino)phenyl]-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98372012
(3R,3aS,6aS)-3-(4-methylphenyl)-2-(3-nitrophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51528139
3-(4-methylphenyl)-2-(3-nitrophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4977255
(3S,3aR,6aS)-2-(4-chlorophenyl)-5-(3-nitrophenyl)-3-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 97301439
5-(3-chlorophenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23761281
(3R,3aR,6aR)-5-(3-chlorophenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51525664
(3R,3aS,6aS)-5-(3-methylphenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51527995
(3S,3aR,6aR)-3-(4-ethylphenyl)-2-(3-nitrophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27829780
3-(4-hydroxyphenyl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3727727

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-3-(4-hydroxyphenyl)-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aR,6aR)-3-(4-hydroxyphenyl)-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 51525624) is (3R,3aR,6aR)-3-(4-hydroxyphenyl)-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aR,6aR)-3-(4-hydroxyphenyl)-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aR,6aR)-3-(4-hydroxyphenyl)-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(O)cc2)C(=O)N1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3R,3aR,6aR)-3-(4-hydroxyphenyl)-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is WBDAZJPYKCQBNH-QHAWAJNXSA-N. The full InChI is InChI=1S/C23H17N3O6/c27-18-11-9-14(10-12-18)20-19-21(32-25(20)15-5-2-1-3-6-15)23(29)24(22(19)28)16-7-4-8-17(13-16)26(30)31/h1-13,19-21,27H/t19-,20+,21-/m1/s1.
What are the key properties of (3R,3aR,6aR)-3-(4-hydroxyphenyl)-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aR,6aR)-3-(4-hydroxyphenyl)-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 431.40 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aR)-3-(4-hydroxyphenyl)-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 51525624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).