1-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid

C21H19FN2O6 — CID 6619094

IUPAC1-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1ccc(C2NC(C(=O)O)C3C(=O)N(c4ccc(F)cc4)C(=O)C23)c(OC)c1
InChIInChI=1S/C21H19FN2O6/c1-29-12-7-8-13(14(9-12)30-2)17-15-16(18(23-17)21(27)28)20(26)24(19(15)25)11-5-3-10(22)4-6-11/h3-9,15-18,23H,1-2H3,(H,27,28)
InChIKeyJYDYUWDJAHMVGI-UHFFFAOYSA-N
MW414.39 g/mol
LogP1.75
Rot. Bonds5

About 1-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid

1-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 6619094) has the molecular formula C21H19FN2O6 and a molecular weight of 414.39 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID6619094
Molecular FormulaC21H19FN2O6
Molecular Weight414.39 g/mol
Exact Mass414.12
IUPAC Name1-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1ccc(C2NC(C(=O)O)C3C(=O)N(c4ccc(F)cc4)C(=O)C23)c(OC)c1
InChIInChI=1S/C21H19FN2O6/c1-29-12-7-8-13(14(9-12)30-2)17-15-16(18(23-17)21(27)28)20(26)24(19(15)25)11-5-3-10(22)4-6-11/h3-9,15-18,23H,1-2H3,(H,27,28)
InChIKeyJYDYUWDJAHMVGI-UHFFFAOYSA-N
XLogP1.75
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,3S,3aR,6aR)-1-(2,4-dimethoxyphenyl)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 100804690
1-(2,4-dimethoxyphenyl)-5-(2,6-dimethylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 71821116
(1R,3S,3aR,6aS)-5-(3-carboxyphenyl)-1-(2,5-dimethoxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124773226
(3R,3aR,6aR)-3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98351900
methyl (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 54769868
(1R,3S,3aR,6aR)-1-(3-ethoxy-2-hydroxyphenyl)-5-(4-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 99736691
methyl 1-(2,4-dimethoxyphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217529
ethyl (1R,3S,3aR,6aS)-1-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92592771
(1S,3R,3aR,6aS)-5-(4-bromophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124774711
methyl (1R,3aS,6aR)-3,3-bis(4-fluorophenyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 1211122
methyl (1S,3aR,6aR)-3,3-bis(4-fluorophenyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 11946817
(1R,3S,3aS,6aR)-5-(3,5-dimethylphenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7622653

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 6619094) is 1-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1ccc(C2NC(C(=O)O)C3C(=O)N(c4ccc(F)cc4)C(=O)C23)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is JYDYUWDJAHMVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O6/c1-29-12-7-8-13(14(9-12)30-2)17-15-16(18(23-17)21(27)28)20(26)24(19(15)25)11-5-3-10(22)4-6-11/h3-9,15-18,23H,1-2H3,(H,27,28).
What are the key properties of 1-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 414.39 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 6619094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).