ethyl 1-(2-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C23H23FN2O5 — CID 656054

About ethyl 1-(2-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

ethyl 1-(2-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 656054) has the molecular formula C23H23FN2O5 and a molecular weight of 426.44 g/mol. Its IUPAC name is ethyl 1-(2-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(2-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• PubChem CID: 656054
• Molecular Formula: C23H23FN2O5
• Molecular Weight: 426.44 g/mol
• Exact Mass: 426.16
• IUPAC Name: ethyl 1-(2-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• SMILES: CCOC(=O)C1(Cc2ccc(O)cc2)NC(c2ccccc2F)C2C(=O)N(C)C(=O)C21
• InChI: InChI=1S/C23H23FN2O5/c1-3-31-22(30)23(12-13-8-10-14(27)11-9-13)18-17(20(28)26(2)21(18)29)19(25-23)15-6-4-5-7-16(15)24/h4-11,17-19,25,27H,3,12H2,1-2H3
• InChIKey: CLJUXOSYNIMXSO-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.44
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
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 ethyl 1-(2-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The IUPAC name of ethyl 1-(2-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 656054) is ethyl 1-(2-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

What is the SMILES notation for ethyl 1-(2-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The canonical SMILES for ethyl 1-(2-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCOC(=O)C1(Cc2ccc(O)cc2)NC(c2ccccc2F)C2C(=O)N(C)C(=O)C21.

What is the InChIKey of ethyl 1-(2-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The InChIKey is CLJUXOSYNIMXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O5/c1-3-31-22(30)23(12-13-8-10-14(27)11-9-13)18-17(20(28)26(2)21(18)29)19(25-23)15-6-4-5-7-16(15)24/h4-11,17-19,25,27H,3,12H2,1-2H3.

What are the key properties of ethyl 1-(2-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

ethyl 1-(2-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 426.44 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(2-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 656054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).