3-(carboxymethyl)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C29H22ClF3N2O7 — CID 3513460

About 3-(carboxymethyl)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

3-(carboxymethyl)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3513460) has the molecular formula C29H22ClF3N2O7 and a molecular weight of 602.95 g/mol. Its IUPAC name is 3-(carboxymethyl)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-(carboxymethyl)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3513460
• Molecular Formula: C29H22ClF3N2O7
• Molecular Weight: 602.95 g/mol
• Exact Mass: 602.11
• IUPAC Name: 3-(carboxymethyl)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: Cc1ccc(N2C(=O)C3C(c4cccc(Oc5cccc(C(F)(F)F)c5)c4)NC(CC(=O)O)(C(=O)O)C3C2=O)cc1Cl
• InChI: InChI=1S/C29H22ClF3N2O7/c1-14-8-9-17(12-20(14)30)35-25(38)22-23(26(35)39)28(27(40)41,13-21(36)37)34-24(22)15-4-2-6-18(10-15)42-19-7-3-5-16(11-19)29(31,32)33/h2-12,22-24,34H,13H2,1H3,(H,36,37)(H,40,41)
• InChIKey: SETJOTKVZJEDSV-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.95
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 3-(carboxymethyl)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3513460) is 3-(carboxymethyl)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 3-(carboxymethyl)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 3-(carboxymethyl)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is Cc1ccc(N2C(=O)C3C(c4cccc(Oc5cccc(C(F)(F)F)c5)c4)NC(CC(=O)O)(C(=O)O)C3C2=O)cc1Cl.

What is the InChIKey of 3-(carboxymethyl)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is SETJOTKVZJEDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF3N2O7/c1-14-8-9-17(12-20(14)30)35-25(38)22-23(26(35)39)28(27(40)41,13-21(36)37)34-24(22)15-4-2-6-18(10-15)42-19-7-3-5-16(11-19)29(31,32)33/h2-12,22-24,34H,13H2,1H3,(H,36,37)(H,40,41).

What are the key properties of 3-(carboxymethyl)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

3-(carboxymethyl)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 602.95 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(carboxymethyl)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3513460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).