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

C21H20N2O5 — CID 3217502

IUPACmethyl 1-(4-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)C1(C)NC(c2ccc(O)cc2)C2C(=O)N(c3ccccc3)C(=O)C21
InChIInChI=1S/C21H20N2O5/c1-21(20(27)28-2)16-15(17(22-21)12-8-10-14(24)11-9-12)18(25)23(19(16)26)13-6-4-3-5-7-13/h3-11,15-17,22,24H,1-2H3
InChIKeyFLIBRBHCLCZCJT-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.77
Rot. Bonds3

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

methyl 1-(4-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 3217502) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is methyl 1-(4-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID3217502
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Namemethyl 1-(4-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)C1(C)NC(c2ccc(O)cc2)C2C(=O)N(c3ccccc3)C(=O)C21
InChIInChI=1S/C21H20N2O5/c1-21(20(27)28-2)16-15(17(22-21)12-8-10-14(24)11-9-12)18(25)23(19(16)26)13-6-4-3-5-7-13/h3-11,15-17,22,24H,1-2H3
InChIKeyFLIBRBHCLCZCJT-UHFFFAOYSA-N
XLogP1.77
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.77
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 1-(4-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(4-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 3217502) is methyl 1-(4-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(4-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)C1(C)NC(c2ccc(O)cc2)C2C(=O)N(c3ccccc3)C(=O)C21.
What is the InChIKey of methyl 1-(4-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is FLIBRBHCLCZCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-21(20(27)28-2)16-15(17(22-21)12-8-10-14(24)11-9-12)18(25)23(19(16)26)13-6-4-3-5-7-13/h3-11,15-17,22,24H,1-2H3.
What are the key properties of methyl 1-(4-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl 1-(4-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 3217502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).