(3S,3aS,6aR)-5-benzyl-3-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C24H17Cl2N3O5 — CID 27795827

IUPAC(3S,3aS,6aR)-5-benzyl-3-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@H]2[C@@H](c3ccc(Cl)cc3Cl)N(c3cccc([N+](=O)[O-])c3)O[C@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C24H17Cl2N3O5/c25-15-9-10-18(19(26)11-15)21-20-22(34-28(21)16-7-4-8-17(12-16)29(32)33)24(31)27(23(20)30)13-14-5-2-1-3-6-14/h1-12,20-22H,13H2/t20-,21+,22+/m0/s1
InChIKeyQFBRVYRJRGJSGC-BHDDXSALSA-N
MW498.32 g/mol
LogP4.95
Rot. Bonds5

About (3S,3aS,6aR)-5-benzyl-3-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aS,6aR)-5-benzyl-3-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 27795827) has the molecular formula C24H17Cl2N3O5 and a molecular weight of 498.32 g/mol. Its IUPAC name is (3S,3aS,6aR)-5-benzyl-3-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aR)-5-benzyl-3-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID27795827
Molecular FormulaC24H17Cl2N3O5
Molecular Weight498.32 g/mol
Exact Mass497.05
IUPAC Name(3S,3aS,6aR)-5-benzyl-3-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@H]2[C@@H](c3ccc(Cl)cc3Cl)N(c3cccc([N+](=O)[O-])c3)O[C@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C24H17Cl2N3O5/c25-15-9-10-18(19(26)11-15)21-20-22(34-28(21)16-7-4-8-17(12-16)29(32)33)24(31)27(23(20)30)13-14-5-2-1-3-6-14/h1-12,20-22H,13H2/t20-,21+,22+/m0/s1
InChIKeyQFBRVYRJRGJSGC-BHDDXSALSA-N
XLogP4.95
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.32
LogP ≤ 54.95
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R,3aS,6aS)-5-benzyl-3-(2-chlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6583676
(3S,3aS,6aS)-3-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6557217
(3R,3aS,6aS)-3-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98170316
(3R,3aR,6aR)-5-benzyl-2-(3-nitrophenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100865208
(3R,3aR,6aR)-3-(2,4-dichlorophenyl)-5-(2-fluorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98359767
(3S,3aR,6aR)-3-(2,4-dichlorophenyl)-5-naphthalen-2-yl-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98356315
(3R,3aR,6aS)-3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6557359
(3S,3aR,6aR)-3-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124770558
(3R,3aR,6aS)-3-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98171483
(3R,3aS,6aR)-3-(2,4-dichlorophenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7344020
(3R,3aR,6aR)-3-(2,4-dichlorophenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7344017
(3R,3aR,6aR)-5-benzyl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100868114

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-5-benzyl-3-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aS,6aR)-5-benzyl-3-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 27795827) is (3S,3aS,6aR)-5-benzyl-3-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aS,6aR)-5-benzyl-3-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aS,6aR)-5-benzyl-3-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@H]2[C@@H](c3ccc(Cl)cc3Cl)N(c3cccc([N+](=O)[O-])c3)O[C@H]2C(=O)N1Cc1ccccc1.
What is the InChIKey of (3S,3aS,6aR)-5-benzyl-3-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is QFBRVYRJRGJSGC-BHDDXSALSA-N. The full InChI is InChI=1S/C24H17Cl2N3O5/c25-15-9-10-18(19(26)11-15)21-20-22(34-28(21)16-7-4-8-17(12-16)29(32)33)24(31)27(23(20)30)13-14-5-2-1-3-6-14/h1-12,20-22H,13H2/t20-,21+,22+/m0/s1.
What are the key properties of (3S,3aS,6aR)-5-benzyl-3-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aS,6aR)-5-benzyl-3-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 498.32 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-5-benzyl-3-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 27795827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).