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

C17H8Cl4N2O3 — CID 98517083

IUPAC(3aS,6aS)-3,5-bis(2,4-dichlorophenyl)-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)N1c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H8Cl4N2O3/c18-7-1-3-9(10(20)5-7)14-13-15(26-22-14)17(25)23(16(13)24)12-4-2-8(19)6-11(12)21/h1-6,13,15H/t13-,15-/m0/s1
InChIKeyAAFNWWDSESGDRD-ZFWWWQNUSA-N
MW430.07 g/mol
LogP4.59
Rot. Bonds2

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

(3aS,6aS)-3,5-bis(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98517083) has the molecular formula C17H8Cl4N2O3 and a molecular weight of 430.07 g/mol. Its IUPAC name is (3aS,6aS)-3,5-bis(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-3,5-bis(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID98517083
Molecular FormulaC17H8Cl4N2O3
Molecular Weight430.07 g/mol
Exact Mass427.93
IUPAC Name(3aS,6aS)-3,5-bis(2,4-dichlorophenyl)-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)N1c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H8Cl4N2O3/c18-7-1-3-9(10(20)5-7)14-13-15(26-22-14)17(25)23(16(13)24)12-4-2-8(19)6-11(12)21/h1-6,13,15H/t13-,15-/m0/s1
InChIKeyAAFNWWDSESGDRD-ZFWWWQNUSA-N
XLogP4.59
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.07
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4891832
(3aS,6aS)-3-(2,4-dichlorophenyl)-5-(2-methyl-5-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1422317
(3aR,6aS)-5-(4-acetylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7472306
(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
(3aS,6aR)-5-(4-butylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27739419
(3aR,6aR)-5-(2,5-dichlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 92542127
(3aS,6aS)-5-(5-chloro-2-methoxyphenyl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 40713519
(3aS,6aR)-5-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27739474
(3aR,6aS)-5-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7707686
5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3389776
(3aR,6aS)-3-(4-bromophenyl)-5-(3-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7403490
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3,5-bis(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aS,6aS)-3,5-bis(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98517083) is (3aS,6aS)-3,5-bis(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-3,5-bis(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-3,5-bis(2,4-dichlorophenyl)-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)N1c1ccc(Cl)cc1Cl.
What is the InChIKey of (3aS,6aS)-3,5-bis(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is AAFNWWDSESGDRD-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H8Cl4N2O3/c18-7-1-3-9(10(20)5-7)14-13-15(26-22-14)17(25)23(16(13)24)12-4-2-8(19)6-11(12)21/h1-6,13,15H/t13-,15-/m0/s1.
What are the key properties of (3aS,6aS)-3,5-bis(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aS,6aS)-3,5-bis(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 430.07 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3,5-bis(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98517083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).