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

C21H22N2O4 — CID 3737884

IUPAC5-(4-methoxyphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCC1C2C(=O)N(c3ccc(OC)cc3)C(=O)C2ON1c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-3-7-17-18-19(27-23(17)15-8-5-4-6-9-15)21(25)22(20(18)24)14-10-12-16(26-2)13-11-14/h4-6,8-13,17-19H,3,7H2,1-2H3
InChIKeyPJKMBJVXWCXJEX-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.17
Rot. Bonds5

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

5-(4-methoxyphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 3737884) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID3737884
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name5-(4-methoxyphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCC1C2C(=O)N(c3ccc(OC)cc3)C(=O)C2ON1c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-3-7-17-18-19(27-23(17)15-8-5-4-6-9-15)21(25)22(20(18)24)14-10-12-16(26-2)13-11-14/h4-6,8-13,17-19H,3,7H2,1-2H3
InChIKeyPJKMBJVXWCXJEX-UHFFFAOYSA-N
XLogP3.17
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.17
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 5-(4-methoxyphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 5-(4-methoxyphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 3737884) is 5-(4-methoxyphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 5-(4-methoxyphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCC1C2C(=O)N(c3ccc(OC)cc3)C(=O)C2ON1c1ccccc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is PJKMBJVXWCXJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-7-17-18-19(27-23(17)15-8-5-4-6-9-15)21(25)22(20(18)24)14-10-12-16(26-2)13-11-14/h4-6,8-13,17-19H,3,7H2,1-2H3.
What are the key properties of 5-(4-methoxyphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
5-(4-methoxyphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 366.42 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 3737884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).