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

C19H12Cl2N2O4 — CID 7472306

IUPAC(3aR,6aS)-5-(4-acetylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCC(=O)c1ccc(N2C(=O)[C@@H]3C(c4ccc(Cl)cc4Cl)=NO[C@@H]3C2=O)cc1
InChIInChI=1S/C19H12Cl2N2O4/c1-9(24)10-2-5-12(6-3-10)23-18(25)15-16(22-27-17(15)19(23)26)13-7-4-11(20)8-14(13)21/h2-8,15,17H,1H3/t15-,17+/m1/s1
InChIKeyBFTUPFFENDEOTF-WBVHZDCISA-N
MW403.22 g/mol
LogP3.49
Rot. Bonds3

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

(3aR,6aS)-5-(4-acetylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7472306) has the molecular formula C19H12Cl2N2O4 and a molecular weight of 403.22 g/mol. Its IUPAC name is (3aR,6aS)-5-(4-acetylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-(4-acetylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID7472306
Molecular FormulaC19H12Cl2N2O4
Molecular Weight403.22 g/mol
Exact Mass402.02
IUPAC Name(3aR,6aS)-5-(4-acetylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCC(=O)c1ccc(N2C(=O)[C@@H]3C(c4ccc(Cl)cc4Cl)=NO[C@@H]3C2=O)cc1
InChIInChI=1S/C19H12Cl2N2O4/c1-9(24)10-2-5-12(6-3-10)23-18(25)15-16(22-27-17(15)19(23)26)13-7-4-11(20)8-14(13)21/h2-8,15,17H,1H3/t15-,17+/m1/s1
InChIKeyBFTUPFFENDEOTF-WBVHZDCISA-N
XLogP3.49
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.22
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-5-(4-acetylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aR,6aS)-5-(4-acetylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7472306) is (3aR,6aS)-5-(4-acetylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-5-(4-acetylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aR,6aS)-5-(4-acetylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is CC(=O)c1ccc(N2C(=O)[C@@H]3C(c4ccc(Cl)cc4Cl)=NO[C@@H]3C2=O)cc1.
What is the InChIKey of (3aR,6aS)-5-(4-acetylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is BFTUPFFENDEOTF-WBVHZDCISA-N. The full InChI is InChI=1S/C19H12Cl2N2O4/c1-9(24)10-2-5-12(6-3-10)23-18(25)15-16(22-27-17(15)19(23)26)13-7-4-11(20)8-14(13)21/h2-8,15,17H,1H3/t15-,17+/m1/s1.
What are the key properties of (3aR,6aS)-5-(4-acetylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aR,6aS)-5-(4-acetylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 403.22 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(4-acetylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7472306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).