1-(2-hydroxy-5-methoxyphenyl)-5-(2-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C22H22N2O7 — CID 4027370

IUPAC1-(2-hydroxy-5-methoxyphenyl)-5-(2-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1ccc(O)c(C2NC(C)(C(=O)O)C3C(=O)N(c4ccccc4OC)C(=O)C23)c1
InChIInChI=1S/C22H22N2O7/c1-22(21(28)29)17-16(18(23-22)12-10-11(30-2)8-9-14(12)25)19(26)24(20(17)27)13-6-4-5-7-15(13)31-3/h4-10,16-18,23,25H,1-3H3,(H,28,29)
InChIKeyGUCGBFPPJOURLV-UHFFFAOYSA-N
MW426.43 g/mol
LogP1.70
Rot. Bonds5

About 1-(2-hydroxy-5-methoxyphenyl)-5-(2-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

1-(2-hydroxy-5-methoxyphenyl)-5-(2-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 4027370) has the molecular formula C22H22N2O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is 1-(2-hydroxy-5-methoxyphenyl)-5-(2-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxy-5-methoxyphenyl)-5-(2-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID4027370
Molecular FormulaC22H22N2O7
Molecular Weight426.43 g/mol
Exact Mass426.14
IUPAC Name1-(2-hydroxy-5-methoxyphenyl)-5-(2-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1ccc(O)c(C2NC(C)(C(=O)O)C3C(=O)N(c4ccccc4OC)C(=O)C23)c1
InChIInChI=1S/C22H22N2O7/c1-22(21(28)29)17-16(18(23-22)12-10-11(30-2)8-9-14(12)25)19(26)24(20(17)27)13-6-4-5-7-15(13)31-3/h4-10,16-18,23,25H,1-3H3,(H,28,29)
InChIKeyGUCGBFPPJOURLV-UHFFFAOYSA-N
XLogP1.70
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1S,3S,3aR,6aR)-1-(3-ethoxy-2-hydroxyphenyl)-5-(2-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 51471334
(1S,3S,3aS,6aR)-1-(5-bromo-2-hydroxyphenyl)-3-methyl-5-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 99735932
(1S,3S,3aS,6aS)-1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 26341944
(1R,3S,3aS,6aS)-3-benzyl-5-(2-methoxyphenyl)-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98461692
(1S,3S,3aR,6aS)-1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98397720
(1R,3S,3aR,6aS)-1-(2,4-dihydroxyphenyl)-5-(2-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 40849972
1-(2,5-dimethylphenyl)-3-methyl-5-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3798293
(1R,3S,3aR,6aS)-3-benzyl-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 100893238
(1R,3S,3aR,6aS)-5-(4-chlorophenyl)-1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7291254
(1R,3R,3aS,6aS)-1-(2-hydroxy-3-methoxyphenyl)-5-(2-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 26501253
(1S,3R,3aS,6aS)-1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7291615
(1R,3S,3aS,6aS)-1-(2-hydroxy-4-methoxyphenyl)-5-naphthalen-1-yl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 41301254

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-5-methoxyphenyl)-5-(2-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(2-hydroxy-5-methoxyphenyl)-5-(2-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 4027370) is 1-(2-hydroxy-5-methoxyphenyl)-5-(2-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxy-5-methoxyphenyl)-5-(2-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(2-hydroxy-5-methoxyphenyl)-5-(2-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1ccc(O)c(C2NC(C)(C(=O)O)C3C(=O)N(c4ccccc4OC)C(=O)C23)c1.
What is the InChIKey of 1-(2-hydroxy-5-methoxyphenyl)-5-(2-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is GUCGBFPPJOURLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7/c1-22(21(28)29)17-16(18(23-22)12-10-11(30-2)8-9-14(12)25)19(26)24(20(17)27)13-6-4-5-7-15(13)31-3/h4-10,16-18,23,25H,1-3H3,(H,28,29).
What are the key properties of 1-(2-hydroxy-5-methoxyphenyl)-5-(2-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(2-hydroxy-5-methoxyphenyl)-5-(2-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 426.43 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-5-methoxyphenyl)-5-(2-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 4027370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).