3-(2,4-dimethoxyphenyl)-5-methyl-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C21H22N2O5 — CID 23736567

IUPAC3-(2,4-dimethoxyphenyl)-5-methyl-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(C2C3C(=O)N(C)C(=O)C3ON2c2ccccc2C)c(OC)c1
InChIInChI=1S/C21H22N2O5/c1-12-7-5-6-8-15(12)23-18(14-10-9-13(26-3)11-16(14)27-4)17-19(28-23)21(25)22(2)20(17)24/h5-11,17-19H,1-4H3
InChIKeyDQJNLEKWSAPVQU-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.49
Rot. Bonds4

About 3-(2,4-dimethoxyphenyl)-5-methyl-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

3-(2,4-dimethoxyphenyl)-5-methyl-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 23736567) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-5-methyl-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-5-methyl-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID23736567
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name3-(2,4-dimethoxyphenyl)-5-methyl-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(C2C3C(=O)N(C)C(=O)C3ON2c2ccccc2C)c(OC)c1
InChIInChI=1S/C21H22N2O5/c1-12-7-5-6-8-15(12)23-18(14-10-9-13(26-3)11-16(14)27-4)17-19(28-23)21(25)22(2)20(17)24/h5-11,17-19H,1-4H3
InChIKeyDQJNLEKWSAPVQU-UHFFFAOYSA-N
XLogP2.49
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,3aS,6aR)-3-(2,4-dimethoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100823271
3-(2,4-dimethoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4679062
3-(2,4-dimethoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4663719
(3R,3aS,6aS)-3-(2,4-dimethoxyphenyl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98162765
(3S,3aS,6aS)-3-(2,4-dimethoxyphenyl)-2-phenyl-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6549416
(3S,3aS,6aR)-5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27803248
(3S,3aR,6aS)-5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1188560
(3R,3aS,6aS)-5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98168486
(3R,3aR,6aR)-3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98351900
(3R,3aR,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98186631
(3S,3aS,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100879276
(3S,3aR,6aS)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1384659

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-5-methyl-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-5-methyl-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 23736567) is 3-(2,4-dimethoxyphenyl)-5-methyl-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-5-methyl-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-5-methyl-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc(C2C3C(=O)N(C)C(=O)C3ON2c2ccccc2C)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-5-methyl-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is DQJNLEKWSAPVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-12-7-5-6-8-15(12)23-18(14-10-9-13(26-3)11-16(14)27-4)17-19(28-23)21(25)22(2)20(17)24/h5-11,17-19H,1-4H3.
What are the key properties of 3-(2,4-dimethoxyphenyl)-5-methyl-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
3-(2,4-dimethoxyphenyl)-5-methyl-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 382.42 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-5-methyl-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 23736567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).