5-[2-[2-[3-chloro-4-(2-chloro-4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione

C33H18Cl2F6N2O4 — CID 20704286

About 5-[2-[2-[3-chloro-4-(2-chloro-4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione

5-[2-[2-[3-chloro-4-(2-chloro-4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione (PubChem CID 20704286) has the molecular formula C33H18Cl2F6N2O4 and a molecular weight of 691.41 g/mol. Its IUPAC name is 5-[2-[2-[3-chloro-4-(2-chloro-4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-[2-[3-chloro-4-(2-chloro-4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione
• PubChem CID: 20704286
• Molecular Formula: C33H18Cl2F6N2O4
• Molecular Weight: 691.41 g/mol
• Exact Mass: 690.05
• IUPAC Name: 5-[2-[2-[3-chloro-4-(2-chloro-4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione
• SMILES: Cc1ccc(-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2Cl)c(Cl)c1
• InChI: InChI=1S/C33H18Cl2F6N2O4/c1-15-3-7-19(25(34)11-15)20-10-6-18(14-26(20)35)43-29(46)22-9-5-17(13-24(22)30(43)47)31(32(36,37)38,33(39,40)41)16-4-8-21-23(12-16)28(45)42(2)27(21)44/h3-14H,1-2H3
• InChIKey: WHUMOJDRQNZKOF-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.41
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[3-chloro-4-(2-chloro-4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione?

The IUPAC name of 5-[2-[2-[3-chloro-4-(2-chloro-4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione (CID 20704286) is 5-[2-[2-[3-chloro-4-(2-chloro-4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione.

What is the SMILES notation for 5-[2-[2-[3-chloro-4-(2-chloro-4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione?

The canonical SMILES for 5-[2-[2-[3-chloro-4-(2-chloro-4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione is Cc1ccc(-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2Cl)c(Cl)c1.

What is the InChIKey of 5-[2-[2-[3-chloro-4-(2-chloro-4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione?

The InChIKey is WHUMOJDRQNZKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18Cl2F6N2O4/c1-15-3-7-19(25(34)11-15)20-10-6-18(14-26(20)35)43-29(46)22-9-5-17(13-24(22)30(43)47)31(32(36,37)38,33(39,40)41)16-4-8-21-23(12-16)28(45)42(2)27(21)44/h3-14H,1-2H3.

What are the key properties of 5-[2-[2-[3-chloro-4-(2-chloro-4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione?

5-[2-[2-[3-chloro-4-(2-chloro-4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione has a molecular weight of 691.41 g/mol, XLogP of 8.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[3-chloro-4-(2-chloro-4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 20704286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).