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

C21H20N2O5 — CID 98379707

IUPAC(3aS,6aR)-3-(2,3-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1cccc(C2=NO[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]23)c1OC
InChIInChI=1S/C21H20N2O5/c1-11-8-9-14(12(2)10-11)23-20(24)16-17(22-28-19(16)21(23)25)13-6-5-7-15(26-3)18(13)27-4/h5-10,16,19H,1-4H3/t16-,19+/m0/s1
InChIKeySKYLPMMVVCJGCG-QFBILLFUSA-N
MW380.40 g/mol
LogP2.61
Rot. Bonds4

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

(3aS,6aR)-3-(2,3-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98379707) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is (3aS,6aR)-3-(2,3-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-3-(2,3-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID98379707
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name(3aS,6aR)-3-(2,3-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1cccc(C2=NO[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]23)c1OC
InChIInChI=1S/C21H20N2O5/c1-11-8-9-14(12(2)10-11)23-20(24)16-17(22-28-19(16)21(23)25)13-6-5-7-15(26-3)18(13)27-4/h5-10,16,19H,1-4H3/t16-,19+/m0/s1
InChIKeySKYLPMMVVCJGCG-QFBILLFUSA-N
XLogP2.61
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,6aR)-3-(2,3-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,6aS)-3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7660376
5-(2,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4891832
(3aS,6aS)-5-(5-chloro-2-methoxyphenyl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 40713519
3-(2,3-dimethoxyphenyl)-5-(2-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4896136
5-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4889604
3-(2,3-dimethoxyphenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4895033
(3aR,6aS)-5-(3-chloro-4-fluorophenyl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11913395
(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 666976
(3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7167582
(3aS,6aS)-5-(2,4-dimethylphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98198429
(3aR,6aS)-5-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7707686
(3aS,6aR)-5-(2,4-dimethylphenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1420872

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-(2,3-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aS,6aR)-3-(2,3-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98379707) is (3aS,6aR)-3-(2,3-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-3-(2,3-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aS,6aR)-3-(2,3-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1cccc(C2=NO[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]23)c1OC.
What is the InChIKey of (3aS,6aR)-3-(2,3-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is SKYLPMMVVCJGCG-QFBILLFUSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-11-8-9-14(12(2)10-11)23-20(24)16-17(22-28-19(16)21(23)25)13-6-5-7-15(26-3)18(13)27-4/h5-10,16,19H,1-4H3/t16-,19+/m0/s1.
What are the key properties of (3aS,6aR)-3-(2,3-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aS,6aR)-3-(2,3-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 380.40 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-(2,3-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98379707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).