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

C21H18Cl2N2O3 — CID 27739419

IUPAC(3aS,6aR)-5-(4-butylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCCc1ccc(N2C(=O)[C@H]3C(c4ccc(Cl)cc4Cl)=NO[C@H]3C2=O)cc1
InChIInChI=1S/C21H18Cl2N2O3/c1-2-3-4-12-5-8-14(9-6-12)25-20(26)17-18(24-28-19(17)21(25)27)15-10-7-13(22)11-16(15)23/h5-11,17,19H,2-4H2,1H3/t17-,19+/m0/s1
InChIKeyVIVPJXUFFPSJCD-PKOBYXMFSA-N
MW417.29 g/mol
LogP4.63
Rot. Bonds5

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

(3aS,6aR)-5-(4-butylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 27739419) has the molecular formula C21H18Cl2N2O3 and a molecular weight of 417.29 g/mol. Its IUPAC name is (3aS,6aR)-5-(4-butylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-5-(4-butylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID27739419
Molecular FormulaC21H18Cl2N2O3
Molecular Weight417.29 g/mol
Exact Mass416.07
IUPAC Name(3aS,6aR)-5-(4-butylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCCc1ccc(N2C(=O)[C@H]3C(c4ccc(Cl)cc4Cl)=NO[C@H]3C2=O)cc1
InChIInChI=1S/C21H18Cl2N2O3/c1-2-3-4-12-5-8-14(9-6-12)25-20(26)17-18(24-28-19(17)21(25)27)15-10-7-13(22)11-16(15)23/h5-11,17,19H,2-4H2,1H3/t17-,19+/m0/s1
InChIKeyVIVPJXUFFPSJCD-PKOBYXMFSA-N
XLogP4.63
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 54.63
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 (3aS,6aR)-5-(4-butylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aS,6aR)-5-(4-butylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 27739419) is (3aS,6aR)-5-(4-butylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-5-(4-butylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aS,6aR)-5-(4-butylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCCc1ccc(N2C(=O)[C@H]3C(c4ccc(Cl)cc4Cl)=NO[C@H]3C2=O)cc1.
What is the InChIKey of (3aS,6aR)-5-(4-butylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is VIVPJXUFFPSJCD-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H18Cl2N2O3/c1-2-3-4-12-5-8-14(9-6-12)25-20(26)17-18(24-28-19(17)21(25)27)15-10-7-13(22)11-16(15)23/h5-11,17,19H,2-4H2,1H3/t17-,19+/m0/s1.
What are the key properties of (3aS,6aR)-5-(4-butylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aS,6aR)-5-(4-butylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 417.29 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(4-butylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 27739419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).