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

C27H25FN2O5 — CID 3995410

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

5-(2-fluorophenyl)-3-(3-methoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 3995410) has the molecular formula C27H25FN2O5 and a molecular weight of 476.50 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-3-(3-methoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 5-(2-fluorophenyl)-3-(3-methoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 3995410
• Molecular Formula: C27H25FN2O5
• Molecular Weight: 476.50 g/mol
• Exact Mass: 476.17
• IUPAC Name: 5-(2-fluorophenyl)-3-(3-methoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCCOc1ccc(C2C3C(=O)N(c4ccccc4F)C(=O)C3ON2c2ccccc2)cc1OC
• InChI: InChI=1S/C27H25FN2O5/c1-3-15-34-21-14-13-17(16-22(21)33-2)24-23-25(35-30(24)18-9-5-4-6-10-18)27(32)29(26(23)31)20-12-8-7-11-19(20)28/h4-14,16,23-25H,3,15H2,1-2H3
• InChIKey: PRCFAYVJKTVJGO-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.50
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-(2-fluorophenyl)-3-(3-methoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 3995410) is 5-(2-fluorophenyl)-3-(3-methoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for 5-(2-fluorophenyl)-3-(3-methoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCOc1ccc(C2C3C(=O)N(c4ccccc4F)C(=O)C3ON2c2ccccc2)cc1OC.

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

The InChIKey is PRCFAYVJKTVJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O5/c1-3-15-34-21-14-13-17(16-22(21)33-2)24-23-25(35-30(24)18-9-5-4-6-10-18)27(32)29(26(23)31)20-12-8-7-11-19(20)28/h4-14,16,23-25H,3,15H2,1-2H3.

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

5-(2-fluorophenyl)-3-(3-methoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 476.50 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-fluorophenyl)-3-(3-methoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 3995410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).