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

C26H23N3O6 — CID 6565368

IUPAC(3R,3aS,6aS)-3-(2-nitrophenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCOc1ccc(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@H]3c3ccccc3[N+](=O)[O-])C2=O)cc1
InChIInChI=1S/C26H23N3O6/c1-2-16-34-19-14-12-17(13-15-19)27-25(30)22-23(20-10-6-7-11-21(20)29(32)33)28(35-24(22)26(27)31)18-8-4-3-5-9-18/h3-15,22-24H,2,16H2,1H3/t22-,23-,24-/m0/s1
InChIKeyXXIMKWSBZNDJIM-HJOGWXRNSA-N
MW473.49 g/mol
LogP4.43
Rot. Bonds7

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

(3R,3aS,6aS)-3-(2-nitrophenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 6565368) has the molecular formula C26H23N3O6 and a molecular weight of 473.49 g/mol. Its IUPAC name is (3R,3aS,6aS)-3-(2-nitrophenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aS)-3-(2-nitrophenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID6565368
Molecular FormulaC26H23N3O6
Molecular Weight473.49 g/mol
Exact Mass473.16
IUPAC Name(3R,3aS,6aS)-3-(2-nitrophenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCOc1ccc(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@H]3c3ccccc3[N+](=O)[O-])C2=O)cc1
InChIInChI=1S/C26H23N3O6/c1-2-16-34-19-14-12-17(13-15-19)27-25(30)22-23(20-10-6-7-11-21(20)29(32)33)28(35-24(22)26(27)31)18-8-4-3-5-9-18/h3-15,22-24H,2,16H2,1H3/t22-,23-,24-/m0/s1
InChIKeyXXIMKWSBZNDJIM-HJOGWXRNSA-N
XLogP4.43
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 54.43
H-Bond Donors ≤ 50
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

(3S,3aS,6aS)-5-(4-ethoxyphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6557254
(3S,3aR,6aS)-5-(4-ethoxyphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51456110
(3R,3aR,6aS)-5-(4-methylphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98177934
(3S,3aS,6aR)-2,3-diphenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100871738
(3R,3aR,6aS)-5-(4-butoxyphenyl)-3-(2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98165479
(3S,3aS,6aR)-5-(4-chlorophenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100866455
(3R,3aS,6aR)-5-(4-chlorophenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27816736
(3S,3aR,6aR)-2-(3-nitrophenyl)-3-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124770298
(3R,3aR,6aR)-2-(3-nitrophenyl)-3-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98360181
(3R,3aR,6aR)-3-(4-ethoxyphenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98360898
(3S,3aS,6aS)-2-phenyl-5-(4-propoxyphenyl)-3-(2,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51457230
5-(3-methoxyphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3788587

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-3-(2-nitrophenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aS,6aS)-3-(2-nitrophenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 6565368) is (3R,3aS,6aS)-3-(2-nitrophenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aS)-3-(2-nitrophenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aS,6aS)-3-(2-nitrophenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCOc1ccc(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@H]3c3ccccc3[N+](=O)[O-])C2=O)cc1.
What is the InChIKey of (3R,3aS,6aS)-3-(2-nitrophenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is XXIMKWSBZNDJIM-HJOGWXRNSA-N. The full InChI is InChI=1S/C26H23N3O6/c1-2-16-34-19-14-12-17(13-15-19)27-25(30)22-23(20-10-6-7-11-21(20)29(32)33)28(35-24(22)26(27)31)18-8-4-3-5-9-18/h3-15,22-24H,2,16H2,1H3/t22-,23-,24-/m0/s1.
What are the key properties of (3R,3aS,6aS)-3-(2-nitrophenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aS,6aS)-3-(2-nitrophenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 473.49 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-3-(2-nitrophenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 6565368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).