(3aS,6aS)-3-(2,4-dichlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C19H12Cl2N2O5 — CID 98326993

IUPAC(3aS,6aS)-3-(2,4-dichlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@H]2C(c3ccc(Cl)cc3Cl)=NO[C@@H]2C(=O)N1c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H12Cl2N2O5/c20-9-1-3-11(12(21)7-9)16-15-17(28-22-16)19(25)23(18(15)24)10-2-4-13-14(8-10)27-6-5-26-13/h1-4,7-8,15,17H,5-6H2/t15-,17-/m0/s1
InChIKeyVMNOQPPQVXIYII-RDJZCZTQSA-N
MW419.22 g/mol
LogP3.06
Rot. Bonds2

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

(3aS,6aS)-3-(2,4-dichlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98326993) has the molecular formula C19H12Cl2N2O5 and a molecular weight of 419.22 g/mol. Its IUPAC name is (3aS,6aS)-3-(2,4-dichlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-3-(2,4-dichlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID98326993
Molecular FormulaC19H12Cl2N2O5
Molecular Weight419.22 g/mol
Exact Mass418.01
IUPAC Name(3aS,6aS)-3-(2,4-dichlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@H]2C(c3ccc(Cl)cc3Cl)=NO[C@@H]2C(=O)N1c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H12Cl2N2O5/c20-9-1-3-11(12(21)7-9)16-15-17(28-22-16)19(25)23(18(15)24)10-2-4-13-14(8-10)27-6-5-26-13/h1-4,7-8,15,17H,5-6H2/t15-,17-/m0/s1
InChIKeyVMNOQPPQVXIYII-RDJZCZTQSA-N
XLogP3.06
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.22
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aS)-3,5-bis(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98517083
(3aR,6aS)-5-(4-acetylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7472306
(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 666976
(3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7167582
(3aS,6aS)-5-(4-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98195532
5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3389776
(3aR,6aR)-3-(4-chlorophenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51435021
(3aS,6aR)-3-(4-chlorophenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98327636
(3aR,6aS)-5-(3-chloro-4-fluorophenyl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11913395
(1R,2S,6R,7S,8R,12R)-5-(2,4-dichlorophenyl)-10-naphthalen-2-yl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124786565
5-(2,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4891832
(3aR,6aS)-5-(3-chloro-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11909872

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3-(2,4-dichlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aS,6aS)-3-(2,4-dichlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98326993) is (3aS,6aS)-3-(2,4-dichlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-3-(2,4-dichlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-3-(2,4-dichlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@H]2C(c3ccc(Cl)cc3Cl)=NO[C@@H]2C(=O)N1c1ccc2c(c1)OCCO2.
What is the InChIKey of (3aS,6aS)-3-(2,4-dichlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is VMNOQPPQVXIYII-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H12Cl2N2O5/c20-9-1-3-11(12(21)7-9)16-15-17(28-22-16)19(25)23(18(15)24)10-2-4-13-14(8-10)27-6-5-26-13/h1-4,7-8,15,17H,5-6H2/t15-,17-/m0/s1.
What are the key properties of (3aS,6aS)-3-(2,4-dichlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aS,6aS)-3-(2,4-dichlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 419.22 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3-(2,4-dichlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98326993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).