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

C25H21N3O6 — CID 2873970

IUPAC5-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCOc1ccc(N2C(=O)C3ON(c4ccccc4)C(c4ccc([N+](=O)[O-])cc4)C3C2=O)cc1
InChIInChI=1S/C25H21N3O6/c1-2-33-20-14-12-17(13-15-20)26-24(29)21-22(16-8-10-19(11-9-16)28(31)32)27(34-23(21)25(26)30)18-6-4-3-5-7-18/h3-15,21-23H,2H2,1H3
InChIKeyPXQIWNKHRHOWMU-UHFFFAOYSA-N
MW459.46 g/mol
LogP4.04
Rot. Bonds6

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

5-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 2873970) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID2873970
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC Name5-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCOc1ccc(N2C(=O)C3ON(c4ccccc4)C(c4ccc([N+](=O)[O-])cc4)C3C2=O)cc1
InChIInChI=1S/C25H21N3O6/c1-2-33-20-14-12-17(13-15-20)26-24(29)21-22(16-8-10-19(11-9-16)28(31)32)27(34-23(21)25(26)30)18-6-4-3-5-7-18/h3-15,21-23H,2H2,1H3
InChIKeyPXQIWNKHRHOWMU-UHFFFAOYSA-N
XLogP4.04
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 5-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 2873970) is 5-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 5-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 5-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCOc1ccc(N2C(=O)C3ON(c4ccccc4)C(c4ccc([N+](=O)[O-])cc4)C3C2=O)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is PXQIWNKHRHOWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O6/c1-2-33-20-14-12-17(13-15-20)26-24(29)21-22(16-8-10-19(11-9-16)28(31)32)27(34-23(21)25(26)30)18-6-4-3-5-7-18/h3-15,21-23H,2H2,1H3.
What are the key properties of 5-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
5-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 459.46 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 2873970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).