3-(2-ethoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C25H22N2O4 — CID 663748

IUPAC3-(2-ethoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCOc1ccccc1C1C2C(=O)N(c3ccccc3)C(=O)C2ON1c1ccccc1
InChIInChI=1S/C25H22N2O4/c1-2-30-20-16-10-9-15-19(20)22-21-23(31-27(22)18-13-7-4-8-14-18)25(29)26(24(21)28)17-11-5-3-6-12-17/h3-16,21-23H,2H2,1H3
InChIKeyHEPOAYPHPZOHIU-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.14
Rot. Bonds5

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

3-(2-ethoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 663748) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID663748
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name3-(2-ethoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCOc1ccccc1C1C2C(=O)N(c3ccccc3)C(=O)C2ON1c1ccccc1
InChIInChI=1S/C25H22N2O4/c1-2-30-20-16-10-9-15-19(20)22-21-23(31-27(22)18-13-7-4-8-14-18)25(29)26(24(21)28)17-11-5-3-6-12-17/h3-16,21-23H,2H2,1H3
InChIKeyHEPOAYPHPZOHIU-UHFFFAOYSA-N
XLogP4.14
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 3-(2-ethoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 663748) is 3-(2-ethoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 3-(2-ethoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 3-(2-ethoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCOc1ccccc1C1C2C(=O)N(c3ccccc3)C(=O)C2ON1c1ccccc1.
What is the InChIKey of 3-(2-ethoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is HEPOAYPHPZOHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-2-30-20-16-10-9-15-19(20)22-21-23(31-27(22)18-13-7-4-8-14-18)25(29)26(24(21)28)17-11-5-3-6-12-17/h3-16,21-23H,2H2,1H3.
What are the key properties of 3-(2-ethoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
3-(2-ethoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 414.46 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 663748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).