1-(2,4-dimethoxy-3-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C22H22N2O6 — CID 3839791

IUPAC1-(2,4-dimethoxy-3-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1ccc(C2NC(C(=O)O)(c3ccccc3)C3C(=O)NC(=O)C23)c(OC)c1C
InChIInChI=1S/C22H22N2O6/c1-11-14(29-2)10-9-13(18(11)30-3)17-15-16(20(26)23-19(15)25)22(24-17,21(27)28)12-7-5-4-6-8-12/h4-10,15-17,24H,1-3H3,(H,27,28)(H,23,25,26)
InChIKeyFGZAOONYEFSNPZ-UHFFFAOYSA-N
MW410.43 g/mol
LogP1.53
Rot. Bonds5

About 1-(2,4-dimethoxy-3-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

1-(2,4-dimethoxy-3-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3839791) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is 1-(2,4-dimethoxy-3-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dimethoxy-3-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3839791
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name1-(2,4-dimethoxy-3-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1ccc(C2NC(C(=O)O)(c3ccccc3)C3C(=O)NC(=O)C23)c(OC)c1C
InChIInChI=1S/C22H22N2O6/c1-11-14(29-2)10-9-13(18(11)30-3)17-15-16(20(26)23-19(15)25)22(24-17,21(27)28)12-7-5-4-6-8-12/h4-10,15-17,24H,1-3H3,(H,27,28)(H,23,25,26)
InChIKeyFGZAOONYEFSNPZ-UHFFFAOYSA-N
XLogP1.53
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.53
H-Bond Donors ≤ 53
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 1-(2,4-dimethoxy-3-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(2,4-dimethoxy-3-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3839791) is 1-(2,4-dimethoxy-3-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(2,4-dimethoxy-3-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(2,4-dimethoxy-3-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1ccc(C2NC(C(=O)O)(c3ccccc3)C3C(=O)NC(=O)C23)c(OC)c1C.
What is the InChIKey of 1-(2,4-dimethoxy-3-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is FGZAOONYEFSNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-11-14(29-2)10-9-13(18(11)30-3)17-15-16(20(26)23-19(15)25)22(24-17,21(27)28)12-7-5-4-6-8-12/h4-10,15-17,24H,1-3H3,(H,27,28)(H,23,25,26).
What are the key properties of 1-(2,4-dimethoxy-3-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(2,4-dimethoxy-3-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 410.43 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxy-3-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3839791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).