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

C22H22N2O5 — CID 3217544

IUPACmethyl 1-(4-hydroxyphenyl)-3-methyl-5-(4-methylphenyl)-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(C)cc3)C(=O)C21
InChIInChI=1S/C22H22N2O5/c1-12-4-8-14(9-5-12)24-19(26)16-17(20(24)27)22(2,21(28)29-3)23-18(16)13-6-10-15(25)11-7-13/h4-11,16-18,23,25H,1-3H3
InChIKeyBXNIWTHCKAVZLL-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.08
Rot. Bonds3

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

methyl 1-(4-hydroxyphenyl)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 3217544) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is methyl 1-(4-hydroxyphenyl)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-hydroxyphenyl)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID3217544
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Namemethyl 1-(4-hydroxyphenyl)-3-methyl-5-(4-methylphenyl)-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(C)cc3)C(=O)C21
InChIInChI=1S/C22H22N2O5/c1-12-4-8-14(9-5-12)24-19(26)16-17(20(24)27)22(2,21(28)29-3)23-18(16)13-6-10-15(25)11-7-13/h4-11,16-18,23,25H,1-3H3
InChIKeyBXNIWTHCKAVZLL-UHFFFAOYSA-N
XLogP2.08
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

3-(4-Dimethylamino-phenyl)-4,6-dioxo-5-phenyl-1-propyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid ethyl ester
CID 653350
3-(4-Dimethylamino-phenyl)-5-(4-ethoxy-phenyl)-4,6-dioxo-1-propyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid ethyl ester
CID 649769
5-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-3-(4-hydroxy-phenyl)-1-methyl-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 651001
5-Ethyl-3-(2-fluoro-phenyl)-1-(4-hydroxy-benzyl)-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 652474
3-(2-Fluoro-phenyl)-1-(4-hydroxy-benzyl)-5-methyl-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid ethyl ester
CID 656054
5-(4-Fluoro-phenyl)-3-(4-hydroxy-phenyl)-1-methyl-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 3217475
5-(4-Fluoro-phenyl)-3-(4-hydroxy-phenyl)-1-(2-methylsulfanyl-ethyl)-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 3217493
3-(4-Hydroxy-phenyl)-1-methyl-4,6-dioxo-5-phenyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid ethyl ester
CID 3217503
3-(4-Methoxy-phenyl)-1-methyl-4,6-dioxo-5-phenyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 3217515
3-(2,4-Dimethoxy-phenyl)-4,6-dioxo-5-phenyl-1-propyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid ethyl ester
CID 3217520
1-Butyl-3-(4-hydroxy-phenyl)-4,6-dioxo-5-phenyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid ethyl ester
CID 3217522
Methyl 3-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-1-(2-methylthioethyl)-4,6-dioxo-1,2,3,5,3a,6a-hexahydro-2,5-diazapentalenecarboxylate
CID 3217561

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-hydroxyphenyl)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(4-hydroxyphenyl)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 3217544) is methyl 1-(4-hydroxyphenyl)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-hydroxyphenyl)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(4-hydroxyphenyl)-3-methyl-5-(4-methylphenyl)-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(C)cc3)C(=O)C21.
What is the InChIKey of methyl 1-(4-hydroxyphenyl)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is BXNIWTHCKAVZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-12-4-8-14(9-5-12)24-19(26)16-17(20(24)27)22(2,21(28)29-3)23-18(16)13-6-10-15(25)11-7-13/h4-11,16-18,23,25H,1-3H3.
What are the key properties of methyl 1-(4-hydroxyphenyl)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl 1-(4-hydroxyphenyl)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 2.08, 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-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 3217544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).