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

C20H18N2O6 — CID 98198426

IUPAC(3aS,6aS)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(N2C(=O)[C@H]3C(c4ccc(OC)cc4OC)=NO[C@@H]3C2=O)cc1
InChIInChI=1S/C20H18N2O6/c1-25-12-6-4-11(5-7-12)22-19(23)16-17(21-28-18(16)20(22)24)14-9-8-13(26-2)10-15(14)27-3/h4-10,16,18H,1-3H3/t16-,18-/m0/s1
InChIKeyRPILUIRERNLRNA-WMZOPIPTSA-N
MW382.37 g/mol
LogP2.00
Rot. Bonds5

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

(3aS,6aS)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98198426) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is (3aS,6aS)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID98198426
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name(3aS,6aS)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(N2C(=O)[C@H]3C(c4ccc(OC)cc4OC)=NO[C@@H]3C2=O)cc1
InChIInChI=1S/C20H18N2O6/c1-25-12-6-4-11(5-7-12)22-19(23)16-17(21-28-18(16)20(22)24)14-9-8-13(26-2)10-15(14)27-3/h4-10,16,18H,1-3H3/t16-,18-/m0/s1
InChIKeyRPILUIRERNLRNA-WMZOPIPTSA-N
XLogP2.00
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3389776
(3aS,6aR)-5-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98198436
(3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7660506
(3aR,6aR)-5-(2,5-dichlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 92542127
(3aR,6aS)-3-(2,4-dimethoxyphenyl)-5-(2-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7732556
(3aR,6aS)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7602863
3-(2,3-dimethoxyphenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4895033
(3aS,6aS)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98198424
3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3780249
(3aR,6aS)-3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7660376
(1S,2R,6R,7S,8R,12S)-5-(2,4-dimethoxyphenyl)-10-naphthalen-2-yl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124822817
[4-[(1S,2R,6S,7R,8R,12S)-5-(2,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate
CID 98072981

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aS,6aS)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98198426) is (3aS,6aS)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc(N2C(=O)[C@H]3C(c4ccc(OC)cc4OC)=NO[C@@H]3C2=O)cc1.
What is the InChIKey of (3aS,6aS)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is RPILUIRERNLRNA-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-25-12-6-4-11(5-7-12)22-19(23)16-17(21-28-18(16)20(22)24)14-9-8-13(26-2)10-15(14)27-3/h4-10,16,18H,1-3H3/t16-,18-/m0/s1.
What are the key properties of (3aS,6aS)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aS,6aS)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 382.37 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98198426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).