2-[2-carboxy-4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-5-methylbenzoic acid

C35H23F3N2O8 — CID 20782876

About 2-[2-carboxy-4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-5-methylbenzoic acid

2-[2-carboxy-4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-5-methylbenzoic acid (PubChem CID 20782876) has the molecular formula C35H23F3N2O8 and a molecular weight of 656.57 g/mol. Its IUPAC name is 2-[2-carboxy-4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-5-methylbenzoic acid.

Molecular Properties

• Compound Name: 2-[2-carboxy-4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-5-methylbenzoic acid
• PubChem CID: 20782876
• Molecular Formula: C35H23F3N2O8
• Molecular Weight: 656.57 g/mol
• Exact Mass: 656.14
• IUPAC Name: 2-[2-carboxy-4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-5-methylbenzoic acid
• SMILES: Cc1ccc(-c2ccc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)cc2C(=O)O)c(C(=O)O)c1
• InChI: InChI=1S/C35H23F3N2O8/c1-16-4-8-20(26(12-16)32(45)46)21-11-7-19(15-27(21)33(47)48)40-30(43)23-10-6-18(14-25(23)31(40)44)34(2,35(36,37)38)17-5-9-22-24(13-17)29(42)39(3)28(22)41/h4-15H,1-3H3,(H,45,46)(H,47,48)
• InChIKey: ZWGZOWKKPFHDMM-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 149.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.57
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
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 2-[2-carboxy-4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-5-methylbenzoic acid?

The IUPAC name of 2-[2-carboxy-4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-5-methylbenzoic acid (CID 20782876) is 2-[2-carboxy-4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-5-methylbenzoic acid.

What is the SMILES notation for 2-[2-carboxy-4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-5-methylbenzoic acid?

The canonical SMILES for 2-[2-carboxy-4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-5-methylbenzoic acid is Cc1ccc(-c2ccc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)cc2C(=O)O)c(C(=O)O)c1.

What is the InChIKey of 2-[2-carboxy-4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-5-methylbenzoic acid?

The InChIKey is ZWGZOWKKPFHDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23F3N2O8/c1-16-4-8-20(26(12-16)32(45)46)21-11-7-19(15-27(21)33(47)48)40-30(43)23-10-6-18(14-25(23)31(40)44)34(2,35(36,37)38)17-5-9-22-24(13-17)29(42)39(3)28(22)41/h4-15H,1-3H3,(H,45,46)(H,47,48).

What are the key properties of 2-[2-carboxy-4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-5-methylbenzoic acid?

2-[2-carboxy-4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-5-methylbenzoic acid has a molecular weight of 656.57 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-carboxy-4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-5-methylbenzoic acid is sourced from PubChem (CID 20782876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).