(3aR,6aS)-3-(2-chlorophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C19H15ClN2O3 — CID 7614248

IUPAC(3aR,6aS)-3-(2-chlorophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1cccc(C)c1N1C(=O)[C@@H]2C(c3ccccc3Cl)=NO[C@@H]2C1=O
InChIInChI=1S/C19H15ClN2O3/c1-10-6-5-7-11(2)16(10)22-18(23)14-15(21-25-17(14)19(22)24)12-8-3-4-9-13(12)20/h3-9,14,17H,1-2H3/t14-,17+/m1/s1
InChIKeyAUVDGBICWJLLDS-PBHICJAKSA-N
MW354.79 g/mol
LogP3.25
Rot. Bonds2

About (3aR,6aS)-3-(2-chlorophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3aR,6aS)-3-(2-chlorophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7614248) has the molecular formula C19H15ClN2O3 and a molecular weight of 354.79 g/mol. Its IUPAC name is (3aR,6aS)-3-(2-chlorophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-3-(2-chlorophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID7614248
Molecular FormulaC19H15ClN2O3
Molecular Weight354.79 g/mol
Exact Mass354.08
IUPAC Name(3aR,6aS)-3-(2-chlorophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1cccc(C)c1N1C(=O)[C@@H]2C(c3ccccc3Cl)=NO[C@@H]2C1=O
InChIInChI=1S/C19H15ClN2O3/c1-10-6-5-7-11(2)16(10)22-18(23)14-15(21-25-17(14)19(22)24)12-8-3-4-9-13(12)20/h3-9,14,17H,1-2H3/t14-,17+/m1/s1
InChIKeyAUVDGBICWJLLDS-PBHICJAKSA-N
XLogP3.25
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-(2-chlorophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aR,6aS)-3-(2-chlorophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7614248) is (3aR,6aS)-3-(2-chlorophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-3-(2-chlorophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aR,6aS)-3-(2-chlorophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1cccc(C)c1N1C(=O)[C@@H]2C(c3ccccc3Cl)=NO[C@@H]2C1=O.
What is the InChIKey of (3aR,6aS)-3-(2-chlorophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is AUVDGBICWJLLDS-PBHICJAKSA-N. The full InChI is InChI=1S/C19H15ClN2O3/c1-10-6-5-7-11(2)16(10)22-18(23)14-15(21-25-17(14)19(22)24)12-8-3-4-9-13(12)20/h3-9,14,17H,1-2H3/t14-,17+/m1/s1.
What are the key properties of (3aR,6aS)-3-(2-chlorophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aR,6aS)-3-(2-chlorophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 354.79 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-(2-chlorophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7614248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).