(3S,3aS,6aR)-3-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C23H15Cl3N2O3 — CID 6588604

IUPAC(3S,3aS,6aR)-3-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@H]2[C@@H](c3cccc(Cl)c3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H15Cl3N2O3/c24-14-6-4-5-13(11-14)20-19-21(31-28(20)15-7-2-1-3-8-15)23(30)27(22(19)29)16-9-10-17(25)18(26)12-16/h1-12,19-21H/t19-,20+,21+/m0/s1
InChIKeyQWXNRGCHBHSMDQ-PWRODBHTSA-N
MW473.74 g/mol
LogP5.70
Rot. Bonds3

About (3S,3aS,6aR)-3-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aS,6aR)-3-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 6588604) has the molecular formula C23H15Cl3N2O3 and a molecular weight of 473.74 g/mol. Its IUPAC name is (3S,3aS,6aR)-3-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aR)-3-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID6588604
Molecular FormulaC23H15Cl3N2O3
Molecular Weight473.74 g/mol
Exact Mass472.01
IUPAC Name(3S,3aS,6aR)-3-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@H]2[C@@H](c3cccc(Cl)c3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H15Cl3N2O3/c24-14-6-4-5-13(11-14)20-19-21(31-28(20)15-7-2-1-3-8-15)23(30)27(22(19)29)16-9-10-17(25)18(26)12-16/h1-12,19-21H/t19-,20+,21+/m0/s1
InChIKeyQWXNRGCHBHSMDQ-PWRODBHTSA-N
XLogP5.70
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.74
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aS,6aR)-3-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione with MolForge

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Related Compounds

(3R,3aS,6aS)-5-(3,4-dichlorophenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51524882
(3R,3aR,6aS)-3-(3-chlorophenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98353819
3-(3-chlorophenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3575961
(3R,3aR,6aR)-5-(3,4-dichlorophenyl)-3-(3-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51522828
5-(3,4-dichlorophenyl)-3-(3-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3827448
5-(4-bromophenyl)-3-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3436638
(3R,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27845357
(3S,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6577605
(3S,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27791823
(3S,3aR,6aR)-5-(3-chlorophenyl)-3-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27817606
3-(4-tert-butylphenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 5138870
(3S,3aR,6aR)-5-(3-chlorophenyl)-3-(3,4-dihydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51528535

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-3-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aS,6aR)-3-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 6588604) is (3S,3aS,6aR)-3-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aS,6aR)-3-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aS,6aR)-3-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@H]2[C@@H](c3cccc(Cl)c3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3S,3aS,6aR)-3-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is QWXNRGCHBHSMDQ-PWRODBHTSA-N. The full InChI is InChI=1S/C23H15Cl3N2O3/c24-14-6-4-5-13(11-14)20-19-21(31-28(20)15-7-2-1-3-8-15)23(30)27(22(19)29)16-9-10-17(25)18(26)12-16/h1-12,19-21H/t19-,20+,21+/m0/s1.
What are the key properties of (3S,3aS,6aR)-3-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aS,6aR)-3-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 473.74 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-3-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 6588604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).