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

C23H23FN2O5S — CID 3217493

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

methyl 5-(4-fluorophenyl)-1-(4-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 3217493) has the molecular formula C23H23FN2O5S and a molecular weight of 458.51 g/mol. Its IUPAC name is methyl 5-(4-fluorophenyl)-1-(4-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(4-fluorophenyl)-1-(4-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• PubChem CID: 3217493
• Molecular Formula: C23H23FN2O5S
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.13
• IUPAC Name: methyl 5-(4-fluorophenyl)-1-(4-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• SMILES: COC(=O)C1(CCSC)NC(c2ccc(O)cc2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21
• InChI: InChI=1S/C23H23FN2O5S/c1-31-22(30)23(11-12-32-2)18-17(19(25-23)13-3-9-16(27)10-4-13)20(28)26(21(18)29)15-7-5-14(24)6-8-15/h3-10,17-19,25,27H,11-12H2,1-2H3
• InChIKey: NKHFTZBGCLGXNM-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.51
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
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 methyl 5-(4-fluorophenyl)-1-(4-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The IUPAC name of methyl 5-(4-fluorophenyl)-1-(4-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 3217493) is methyl 5-(4-fluorophenyl)-1-(4-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

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

The canonical SMILES for methyl 5-(4-fluorophenyl)-1-(4-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)C1(CCSC)NC(c2ccc(O)cc2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21.

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

The InChIKey is NKHFTZBGCLGXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O5S/c1-31-22(30)23(11-12-32-2)18-17(19(25-23)13-3-9-16(27)10-4-13)20(28)26(21(18)29)15-7-5-14(24)6-8-15/h3-10,17-19,25,27H,11-12H2,1-2H3.

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

methyl 5-(4-fluorophenyl)-1-(4-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 458.51 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(4-fluorophenyl)-1-(4-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 3217493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).