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

C18H11ClN2O5 — CID 2028582

IUPAC(6aS)-5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1C2=C(c3ccc(Cl)cc3)NO[C@@H]2C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H11ClN2O5/c19-10-3-1-9(2-4-10)15-14-16(26-20-15)18(23)21(17(14)22)11-5-6-12-13(7-11)25-8-24-12/h1-7,16,20H,8H2/t16-/m0/s1
InChIKeyZTRJJBIJMLLSAL-INIZCTEOSA-N
MW370.75 g/mol
LogP2.26
Rot. Bonds2

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

(6aS)-5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 2028582) has the molecular formula C18H11ClN2O5 and a molecular weight of 370.75 g/mol. Its IUPAC name is (6aS)-5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(6aS)-5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID2028582
Molecular FormulaC18H11ClN2O5
Molecular Weight370.75 g/mol
Exact Mass370.04
IUPAC Name(6aS)-5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1C2=C(c3ccc(Cl)cc3)NO[C@@H]2C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H11ClN2O5/c19-10-3-1-9(2-4-10)15-14-16(26-20-15)18(23)21(17(14)22)11-5-6-12-13(7-11)25-8-24-12/h1-7,16,20H,8H2/t16-/m0/s1
InChIKeyZTRJJBIJMLLSAL-INIZCTEOSA-N
XLogP2.26
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.75
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6aR)-5-(1,3-benzodioxol-5-yl)-3-(2,4-dichlorophenyl)-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6577703
(6aR)-3-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6578395
1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methyl]piperazine-2,3-dione
CID 167997631
(1R,3aS,6aR)-5-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 12995841
(5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2190053
2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one
CID 2987831
2-(1,3-benzodioxol-5-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 4990142
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)pyrrolidine-2,3-dione
CID 108678698
(1R,2R,6R,7R,8S,10R)-4-(1,3-benzodioxol-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99721084
1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione chloride
CID 2781123
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598284
(1R,2S,6S,7R)-4-(1,3-benzodioxol-5-yl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98070544

Frequently Asked Questions

What is the IUPAC name of (6aS)-5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (6aS)-5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 2028582) is (6aS)-5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (6aS)-5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (6aS)-5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1C2=C(c3ccc(Cl)cc3)NO[C@@H]2C(=O)N1c1ccc2c(c1)OCO2.
What is the InChIKey of (6aS)-5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is ZTRJJBIJMLLSAL-INIZCTEOSA-N. The full InChI is InChI=1S/C18H11ClN2O5/c19-10-3-1-9(2-4-10)15-14-16(26-20-15)18(23)21(17(14)22)11-5-6-12-13(7-11)25-8-24-12/h1-7,16,20H,8H2/t16-/m0/s1.
What are the key properties of (6aS)-5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(6aS)-5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 370.75 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 2028582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).