(3S,3aS,6aS)-3-(4-chlorophenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C18H15ClN2O3 — CID 124711246

IUPAC(3S,3aS,6aS)-3-(4-chlorophenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1ccc(N2O[C@@H]3C(=O)NC(=O)[C@H]3[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H15ClN2O3/c1-10-2-8-13(9-3-10)21-15(11-4-6-12(19)7-5-11)14-16(24-21)18(23)20-17(14)22/h2-9,14-16H,1H3,(H,20,22,23)/t14-,15+,16-/m0/s1
InChIKeyHOZZJRZZAUAVBB-XHSDSOJGSA-N
MW342.78 g/mol
LogP2.78
Rot. Bonds2

About (3S,3aS,6aS)-3-(4-chlorophenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aS,6aS)-3-(4-chlorophenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 124711246) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is (3S,3aS,6aS)-3-(4-chlorophenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aS)-3-(4-chlorophenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID124711246
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name(3S,3aS,6aS)-3-(4-chlorophenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1ccc(N2O[C@@H]3C(=O)NC(=O)[C@H]3[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H15ClN2O3/c1-10-2-8-13(9-3-10)21-15(11-4-6-12(19)7-5-11)14-16(24-21)18(23)20-17(14)22/h2-9,14-16H,1H3,(H,20,22,23)/t14-,15+,16-/m0/s1
InChIKeyHOZZJRZZAUAVBB-XHSDSOJGSA-N
XLogP2.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aS,6aS)-3-(4-chlorophenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione with MolForge

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Related Compounds

(3S,3aR,6aS)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1384547
(3R,3aS,6aR)-2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27858607
(3S,3aS,6aS)-2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7101344
2,5-bis(4-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23882748
(3R,3aS,6aR)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1384542
2-(4-chlorophenyl)-3-(4-methylphenyl)-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3150954
(3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6589524
(3R,3aS,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27794641
2-(4-chlorophenyl)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23994093
5-(3,5-dichlorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3509247
(3R,3aR,6aS)-5-(3,5-dichlorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98172326
(3S,3aR,6aR)-3,5-bis(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51524900

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-3-(4-chlorophenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aS,6aS)-3-(4-chlorophenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 124711246) is (3S,3aS,6aS)-3-(4-chlorophenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aS,6aS)-3-(4-chlorophenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aS,6aS)-3-(4-chlorophenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccc(N2O[C@@H]3C(=O)NC(=O)[C@H]3[C@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (3S,3aS,6aS)-3-(4-chlorophenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is HOZZJRZZAUAVBB-XHSDSOJGSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-10-2-8-13(9-3-10)21-15(11-4-6-12(19)7-5-11)14-16(24-21)18(23)20-17(14)22/h2-9,14-16H,1H3,(H,20,22,23)/t14-,15+,16-/m0/s1.
What are the key properties of (3S,3aS,6aS)-3-(4-chlorophenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aS,6aS)-3-(4-chlorophenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 342.78 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-3-(4-chlorophenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 124711246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).