(3R,3aR,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C25H21ClN2O4 — CID 40948572

IUPAC(3R,3aR,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc([C@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]32C)cc1
InChIInChI=1S/C25H21ClN2O4/c1-25-21(16-11-13-20(31-2)14-12-16)28(18-8-4-3-5-9-18)32-22(25)23(29)27(24(25)30)19-10-6-7-17(26)15-19/h3-15,21-22H,1-2H3/t21-,22-,25-/m1/s1
InChIKeyMVXQDENMQVYYIK-TZBSWOFLSA-N
MW448.91 g/mol
LogP4.79
Rot. Bonds4

About (3R,3aR,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aR,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 40948572) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is (3R,3aR,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aR,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID40948572
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name(3R,3aR,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc([C@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]32C)cc1
InChIInChI=1S/C25H21ClN2O4/c1-25-21(16-11-13-20(31-2)14-12-16)28(18-8-4-3-5-9-18)32-22(25)23(29)27(24(25)30)19-10-6-7-17(26)15-19/h3-15,21-22H,1-2H3/t21-,22-,25-/m1/s1
InChIKeyMVXQDENMQVYYIK-TZBSWOFLSA-N
XLogP4.79
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4550434
3-(4-methoxyphenyl)-3a-methyl-2,5-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3539395
(3S,3aR,6aR)-5-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51665450
(3S,3aR,6aR)-5-(4-methoxyphenyl)-3a-methyl-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7420456
(3R,3aS,6aR)-3-(4-methoxyphenyl)-3a-methyl-5-(3-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98345687
(3S,3aR,6aS)-3-(4-methoxyphenyl)-3a-methyl-5-(3-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6584629
(3S,3aR,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 42579018
5-(4-chlorophenyl)-3a-methyl-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3733904
5-(3,5-dichlorophenyl)-3-(4-hydroxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 5171870
(3S,3aR,6aS)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 40927302
(3S,3aR,6aR)-3a-methyl-5-(3-nitrophenyl)-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124756775
(3R,3aS,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6554715

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aR,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 40948572) is (3R,3aR,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aR,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aR,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc([C@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]32C)cc1.
What is the InChIKey of (3R,3aR,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is MVXQDENMQVYYIK-TZBSWOFLSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-25-21(16-11-13-20(31-2)14-12-16)28(18-8-4-3-5-9-18)32-22(25)23(29)27(24(25)30)19-10-6-7-17(26)15-19/h3-15,21-22H,1-2H3/t21-,22-,25-/m1/s1.
What are the key properties of (3R,3aR,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aR,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 448.91 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 40948572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).