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

C26H23FN2O6 — CID 3588565

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

5-(3-fluorophenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 3588565) has the molecular formula C26H23FN2O6 and a molecular weight of 478.48 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 5-(3-fluorophenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 3588565
• Molecular Formula: C26H23FN2O6
• Molecular Weight: 478.48 g/mol
• Exact Mass: 478.15
• IUPAC Name: 5-(3-fluorophenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1ccc(C2C3C(=O)N(c4cccc(F)c4)C(=O)C3ON2c2ccccc2)c(OC)c1OC
• InChI: InChI=1S/C26H23FN2O6/c1-32-19-13-12-18(22(33-2)23(19)34-3)21-20-24(35-29(21)16-9-5-4-6-10-16)26(31)28(25(20)30)17-11-7-8-15(27)14-17/h4-14,20-21,24H,1-3H3
• InChIKey: NSOLINBOXUOZHN-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 77.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.48
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of 5-(3-fluorophenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 3588565) is 5-(3-fluorophenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for 5-(3-fluorophenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for 5-(3-fluorophenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc(C2C3C(=O)N(c4cccc(F)c4)C(=O)C3ON2c2ccccc2)c(OC)c1OC.

What is the InChIKey of 5-(3-fluorophenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is NSOLINBOXUOZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O6/c1-32-19-13-12-18(22(33-2)23(19)34-3)21-20-24(35-29(21)16-9-5-4-6-10-16)26(31)28(25(20)30)17-11-7-8-15(27)14-17/h4-14,20-21,24H,1-3H3.

What are the key properties of 5-(3-fluorophenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

5-(3-fluorophenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 478.48 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-fluorophenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 3588565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).