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

C23H26N2O4 — CID 3823933

IUPAC2-phenyl-5-(4-propoxyphenyl)-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)C(CCC)C3C2=O)cc1
InChIInChI=1S/C23H26N2O4/c1-3-8-19-20-21(29-25(19)17-9-6-5-7-10-17)23(27)24(22(20)26)16-11-13-18(14-12-16)28-15-4-2/h5-7,9-14,19-21H,3-4,8,15H2,1-2H3
InChIKeyGQPKHYLBDZZBAC-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.95
Rot. Bonds7

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

2-phenyl-5-(4-propoxyphenyl)-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 3823933) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-phenyl-5-(4-propoxyphenyl)-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name2-phenyl-5-(4-propoxyphenyl)-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID3823933
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name2-phenyl-5-(4-propoxyphenyl)-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)C(CCC)C3C2=O)cc1
InChIInChI=1S/C23H26N2O4/c1-3-8-19-20-21(29-25(19)17-9-6-5-7-10-17)23(27)24(22(20)26)16-11-13-18(14-12-16)28-15-4-2/h5-7,9-14,19-21H,3-4,8,15H2,1-2H3
InChIKeyGQPKHYLBDZZBAC-UHFFFAOYSA-N
XLogP3.95
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.95
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 2-phenyl-5-(4-propoxyphenyl)-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 2-phenyl-5-(4-propoxyphenyl)-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 3823933) is 2-phenyl-5-(4-propoxyphenyl)-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 2-phenyl-5-(4-propoxyphenyl)-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 2-phenyl-5-(4-propoxyphenyl)-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)C(CCC)C3C2=O)cc1.
What is the InChIKey of 2-phenyl-5-(4-propoxyphenyl)-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is GQPKHYLBDZZBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-3-8-19-20-21(29-25(19)17-9-6-5-7-10-17)23(27)24(22(20)26)16-11-13-18(14-12-16)28-15-4-2/h5-7,9-14,19-21H,3-4,8,15H2,1-2H3.
What are the key properties of 2-phenyl-5-(4-propoxyphenyl)-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
2-phenyl-5-(4-propoxyphenyl)-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 394.47 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-(4-propoxyphenyl)-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 3823933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).