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

C21H19FN2O5 — CID 3217475

IUPACmethyl 5-(4-fluorophenyl)-1-(4-hydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)C1(C)NC(c2ccc(O)cc2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21
InChIInChI=1S/C21H19FN2O5/c1-21(20(28)29-2)16-15(17(23-21)11-3-9-14(25)10-4-11)18(26)24(19(16)27)13-7-5-12(22)6-8-13/h3-10,15-17,23,25H,1-2H3
InChIKeyPREFDMDUMXJFTQ-UHFFFAOYSA-N
MW398.39 g/mol
LogP1.91
Rot. Bonds3

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

methyl 5-(4-fluorophenyl)-1-(4-hydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 3217475) has the molecular formula C21H19FN2O5 and a molecular weight of 398.39 g/mol. Its IUPAC name is methyl 5-(4-fluorophenyl)-1-(4-hydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-fluorophenyl)-1-(4-hydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID3217475
Molecular FormulaC21H19FN2O5
Molecular Weight398.39 g/mol
Exact Mass398.13
IUPAC Namemethyl 5-(4-fluorophenyl)-1-(4-hydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)C1(C)NC(c2ccc(O)cc2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21
InChIInChI=1S/C21H19FN2O5/c1-21(20(28)29-2)16-15(17(23-21)11-3-9-14(25)10-4-11)18(26)24(19(16)27)13-7-5-12(22)6-8-13/h3-10,15-17,23,25H,1-2H3
InChIKeyPREFDMDUMXJFTQ-UHFFFAOYSA-N
XLogP1.91
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-fluorophenyl)-1-(4-hydroxyphenyl)-3-methyl-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-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 3217475) is methyl 5-(4-fluorophenyl)-1-(4-hydroxyphenyl)-3-methyl-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-methyl-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-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)C1(C)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-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is PREFDMDUMXJFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O5/c1-21(20(28)29-2)16-15(17(23-21)11-3-9-14(25)10-4-11)18(26)24(19(16)27)13-7-5-12(22)6-8-13/h3-10,15-17,23,25H,1-2H3.
What are the key properties of methyl 5-(4-fluorophenyl)-1-(4-hydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl 5-(4-fluorophenyl)-1-(4-hydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 398.39 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-fluorophenyl)-1-(4-hydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 3217475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).