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

C26H20FN3O6 — CID 46246371

IUPAC3-benzyl-5-(4-fluorophenyl)-1-(4-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C1C2C(c3ccc([N+](=O)[O-])cc3)NC(Cc3ccccc3)(C(=O)O)C2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C26H20FN3O6/c27-17-8-12-18(13-9-17)29-23(31)20-21(24(29)32)26(25(33)34,14-15-4-2-1-3-5-15)28-22(20)16-6-10-19(11-7-16)30(35)36/h1-13,20-22,28H,14H2,(H,33,34)
InChIKeyXRNRFRJEHBUNPS-UHFFFAOYSA-N
MW489.46 g/mol
LogP3.25
Rot. Bonds6

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

3-benzyl-5-(4-fluorophenyl)-1-(4-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 46246371) has the molecular formula C26H20FN3O6 and a molecular weight of 489.46 g/mol. Its IUPAC name is 3-benzyl-5-(4-fluorophenyl)-1-(4-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-5-(4-fluorophenyl)-1-(4-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID46246371
Molecular FormulaC26H20FN3O6
Molecular Weight489.46 g/mol
Exact Mass489.13
IUPAC Name3-benzyl-5-(4-fluorophenyl)-1-(4-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C1C2C(c3ccc([N+](=O)[O-])cc3)NC(Cc3ccccc3)(C(=O)O)C2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C26H20FN3O6/c27-17-8-12-18(13-9-17)29-23(31)20-21(24(29)32)26(25(33)34,14-15-4-2-1-3-5-15)28-22(20)16-6-10-19(11-7-16)30(35)36/h1-13,20-22,28H,14H2,(H,33,34)
InChIKeyXRNRFRJEHBUNPS-UHFFFAOYSA-N
XLogP3.25
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 6186003
1-[4-(dimethylamino)phenyl]-5-(4-ethylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3677225
5-(3-nitrophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4686753
(1R,3R,3aR,6aS)-3-benzyl-1-(4-fluorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98091373
3-benzyl-1-(4-bromophenyl)-5-(2-methoxy-4-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4000294
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
3-benzyl-1-(2-methoxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3335380
5-(2-hydroxyethyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3706732
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
5-but-2-enyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3388088
3-[(4-hydroxyphenyl)methyl]-1-(4-methoxycarbonylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4988200

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(4-fluorophenyl)-1-(4-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 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) is 3-benzyl-5-(4-fluorophenyl)-1-(4-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 3-benzyl-5-(4-fluorophenyl)-1-(4-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 3-benzyl-5-(4-fluorophenyl)-1-(4-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C1C2C(c3ccc([N+](=O)[O-])cc3)NC(Cc3ccccc3)(C(=O)O)C2C(=O)N1c1ccc(F)cc1.
What is the InChIKey of 3-benzyl-5-(4-fluorophenyl)-1-(4-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is XRNRFRJEHBUNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O6/c27-17-8-12-18(13-9-17)29-23(31)20-21(24(29)32)26(25(33)34,14-15-4-2-1-3-5-15)28-22(20)16-6-10-19(11-7-16)30(35)36/h1-13,20-22,28H,14H2,(H,33,34).
What are the key properties of 3-benzyl-5-(4-fluorophenyl)-1-(4-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
3-benzyl-5-(4-fluorophenyl)-1-(4-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 489.46 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(4-fluorophenyl)-1-(4-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 46246371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).