3-benzyl-1-(2-fluorophenyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C27H23FN2O4 — CID 22427777

IUPAC3-benzyl-1-(2-fluorophenyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1ccc(N2C(=O)C3C(c4ccccc4F)NC(Cc4ccccc4)(C(=O)O)C3C2=O)cc1
InChIInChI=1S/C27H23FN2O4/c1-16-11-13-18(14-12-16)30-24(31)21-22(25(30)32)27(26(33)34,15-17-7-3-2-4-8-17)29-23(21)19-9-5-6-10-20(19)28/h2-14,21-23,29H,15H2,1H3,(H,33,34)
InChIKeyQUWISDSGSMNHPR-UHFFFAOYSA-N
MW458.49 g/mol
LogP3.65
Rot. Bonds5

About 3-benzyl-1-(2-fluorophenyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

3-benzyl-1-(2-fluorophenyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 22427777) has the molecular formula C27H23FN2O4 and a molecular weight of 458.49 g/mol. Its IUPAC name is 3-benzyl-1-(2-fluorophenyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-1-(2-fluorophenyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID22427777
Molecular FormulaC27H23FN2O4
Molecular Weight458.49 g/mol
Exact Mass458.16
IUPAC Name3-benzyl-1-(2-fluorophenyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1ccc(N2C(=O)C3C(c4ccccc4F)NC(Cc4ccccc4)(C(=O)O)C3C2=O)cc1
InChIInChI=1S/C27H23FN2O4/c1-16-11-13-18(14-12-16)30-24(31)21-22(25(30)32)27(26(33)34,15-17-7-3-2-4-8-17)29-23(21)19-9-5-6-10-20(19)28/h2-14,21-23,29H,15H2,1H3,(H,33,34)
InChIKeyQUWISDSGSMNHPR-UHFFFAOYSA-N
XLogP3.65
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,3S,3aR,6aS)-3-benzyl-5-(4-fluorophenyl)-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 92655730
5-(4-acetylphenyl)-3-benzyl-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3781776
methyl (1S,3S,3aS,6aS)-1-(2-fluorophenyl)-3-(hydroxymethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25321342
(1S,3R,3aR,6aR)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 40962664
(1R,3S,3aR,6aS)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 100866354
(1R,3S,3aR,6aS)-3-benzyl-1-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 100884718
5-(4-ethylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4985563
3-benzyl-5-(4-fluorophenyl)-1-(4-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 46246371
5-(3-chloro-4-methylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4988155
methyl 3-benzyl-1-(2-fluorophenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217316
ethyl (1S,3R,3aR,6aS)-3-benzyl-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11891184
5-(4-acetylphenyl)-3-benzyl-1-[4-(dimethylamino)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5013893

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(2-fluorophenyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 3-benzyl-1-(2-fluorophenyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 22427777) is 3-benzyl-1-(2-fluorophenyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 3-benzyl-1-(2-fluorophenyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 3-benzyl-1-(2-fluorophenyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is Cc1ccc(N2C(=O)C3C(c4ccccc4F)NC(Cc4ccccc4)(C(=O)O)C3C2=O)cc1.
What is the InChIKey of 3-benzyl-1-(2-fluorophenyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is QUWISDSGSMNHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O4/c1-16-11-13-18(14-12-16)30-24(31)21-22(25(30)32)27(26(33)34,15-17-7-3-2-4-8-17)29-23(21)19-9-5-6-10-20(19)28/h2-14,21-23,29H,15H2,1H3,(H,33,34).
What are the key properties of 3-benzyl-1-(2-fluorophenyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
3-benzyl-1-(2-fluorophenyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 458.49 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(2-fluorophenyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 22427777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).