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

C25H22N2O4 — CID 2802737

IUPAC5-benzyl-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(C2C3C(=O)N(Cc4ccccc4)C(=O)C3ON2c2ccccc2)cc1
InChIInChI=1S/C25H22N2O4/c1-30-20-14-12-18(13-15-20)22-21-23(31-27(22)19-10-6-3-7-11-19)25(29)26(24(21)28)16-17-8-4-2-5-9-17/h2-15,21-23H,16H2,1H3
InChIKeyDMRCQKATQIAHDF-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.74
Rot. Bonds5

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

5-benzyl-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 2802737) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 5-benzyl-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name5-benzyl-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID2802737
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name5-benzyl-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(C2C3C(=O)N(Cc4ccccc4)C(=O)C3ON2c2ccccc2)cc1
InChIInChI=1S/C25H22N2O4/c1-30-20-14-12-18(13-15-20)22-21-23(31-27(22)19-10-6-3-7-11-19)25(29)26(24(21)28)16-17-8-4-2-5-9-17/h2-15,21-23H,16H2,1H3
InChIKeyDMRCQKATQIAHDF-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
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-benzyl-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 5-benzyl-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 2802737) is 5-benzyl-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 5-benzyl-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 5-benzyl-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc(C2C3C(=O)N(Cc4ccccc4)C(=O)C3ON2c2ccccc2)cc1.
What is the InChIKey of 5-benzyl-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is DMRCQKATQIAHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-30-20-14-12-18(13-15-20)22-21-23(31-27(22)19-10-6-3-7-11-19)25(29)26(24(21)28)16-17-8-4-2-5-9-17/h2-15,21-23H,16H2,1H3.
What are the key properties of 5-benzyl-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
5-benzyl-3-(4-methoxyphenyl)-2-phenyl-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 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 2802737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).