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

C20H19N3O6 — CID 2873542

IUPAC5-(4-ethoxyphenyl)-2-methyl-3-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCOc1ccc(N2C(=O)C3ON(C)C(c4ccc([N+](=O)[O-])cc4)C3C2=O)cc1
InChIInChI=1S/C20H19N3O6/c1-3-28-15-10-8-13(9-11-15)22-19(24)16-17(21(2)29-18(16)20(22)25)12-4-6-14(7-5-12)23(26)27/h4-11,16-18H,3H2,1-2H3
InChIKeyYPFJVMLESHRTRP-UHFFFAOYSA-N
MW397.39 g/mol
LogP2.47
Rot. Bonds5

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

5-(4-ethoxyphenyl)-2-methyl-3-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 2873542) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-2-methyl-3-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-2-methyl-3-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID2873542
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name5-(4-ethoxyphenyl)-2-methyl-3-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCOc1ccc(N2C(=O)C3ON(C)C(c4ccc([N+](=O)[O-])cc4)C3C2=O)cc1
InChIInChI=1S/C20H19N3O6/c1-3-28-15-10-8-13(9-11-15)22-19(24)16-17(21(2)29-18(16)20(22)25)12-4-6-14(7-5-12)23(26)27/h4-11,16-18H,3H2,1-2H3
InChIKeyYPFJVMLESHRTRP-UHFFFAOYSA-N
XLogP2.47
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.47
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)-2-methyl-3-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 5-(4-ethoxyphenyl)-2-methyl-3-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 2873542) is 5-(4-ethoxyphenyl)-2-methyl-3-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 5-(4-ethoxyphenyl)-2-methyl-3-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 5-(4-ethoxyphenyl)-2-methyl-3-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCOc1ccc(N2C(=O)C3ON(C)C(c4ccc([N+](=O)[O-])cc4)C3C2=O)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-2-methyl-3-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is YPFJVMLESHRTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-3-28-15-10-8-13(9-11-15)22-19(24)16-17(21(2)29-18(16)20(22)25)12-4-6-14(7-5-12)23(26)27/h4-11,16-18H,3H2,1-2H3.
What are the key properties of 5-(4-ethoxyphenyl)-2-methyl-3-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
5-(4-ethoxyphenyl)-2-methyl-3-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 397.39 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-2-methyl-3-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 2873542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).