5-[4-(4,7-difluoro-6-iodo-2-methyl-1,3-dioxoisoindol-5-yl)oxy-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-(2,3,4,6-tetrafluoro-5-methylphenyl)isoindole-1,3-dione

C30H6F13IN2O6 — CID 163468112

About 5-[4-(4,7-difluoro-6-iodo-2-methyl-1,3-dioxoisoindol-5-yl)oxy-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-(2,3,4,6-tetrafluoro-5-methylphenyl)isoindole-1,3-dione

5-[4-(4,7-difluoro-6-iodo-2-methyl-1,3-dioxoisoindol-5-yl)oxy-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-(2,3,4,6-tetrafluoro-5-methylphenyl)isoindole-1,3-dione (PubChem CID 163468112) has the molecular formula C30H6F13IN2O6 and a molecular weight of 864.26 g/mol. Its IUPAC name is 5-[4-(4,7-difluoro-6-iodo-2-methyl-1,3-dioxoisoindol-5-yl)oxy-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-(2,3,4,6-tetrafluoro-5-methylphenyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-(4,7-difluoro-6-iodo-2-methyl-1,3-dioxoisoindol-5-yl)oxy-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-(2,3,4,6-tetrafluoro-5-methylphenyl)isoindole-1,3-dione
• PubChem CID: 163468112
• Molecular Formula: C30H6F13IN2O6
• Molecular Weight: 864.26 g/mol
• Exact Mass: 863.91
• IUPAC Name: 5-[4-(4,7-difluoro-6-iodo-2-methyl-1,3-dioxoisoindol-5-yl)oxy-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-(2,3,4,6-tetrafluoro-5-methylphenyl)isoindole-1,3-dione
• SMILES: Cc1c(F)c(F)c(F)c(N2C(=O)c3c(F)c(F)c(Oc4c(F)c(F)c(Oc5c(F)c6c(c(F)c5I)C(=O)N(C)C6=O)c(F)c4F)c(F)c3C2=O)c1F
• InChI: InChI=1S/C30H6F13IN2O6/c1-3-8(31)14(37)15(38)22(9(3)32)46-29(49)4-7(30(46)50)12(35)23(16(39)10(4)33)51-24-17(40)19(42)25(20(43)18(24)41)52-26-13(36)6-5(11(34)21(26)44)27(47)45(2)28(6)48/h1-2H3
• InChIKey: BUHYHSHEXGKYNZ-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.26
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4,7-difluoro-6-iodo-2-methyl-1,3-dioxoisoindol-5-yl)oxy-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-(2,3,4,6-tetrafluoro-5-methylphenyl)isoindole-1,3-dione?

The IUPAC name of 5-[4-(4,7-difluoro-6-iodo-2-methyl-1,3-dioxoisoindol-5-yl)oxy-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-(2,3,4,6-tetrafluoro-5-methylphenyl)isoindole-1,3-dione (CID 163468112) is 5-[4-(4,7-difluoro-6-iodo-2-methyl-1,3-dioxoisoindol-5-yl)oxy-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-(2,3,4,6-tetrafluoro-5-methylphenyl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-(4,7-difluoro-6-iodo-2-methyl-1,3-dioxoisoindol-5-yl)oxy-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-(2,3,4,6-tetrafluoro-5-methylphenyl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-(4,7-difluoro-6-iodo-2-methyl-1,3-dioxoisoindol-5-yl)oxy-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-(2,3,4,6-tetrafluoro-5-methylphenyl)isoindole-1,3-dione is Cc1c(F)c(F)c(F)c(N2C(=O)c3c(F)c(F)c(Oc4c(F)c(F)c(Oc5c(F)c6c(c(F)c5I)C(=O)N(C)C6=O)c(F)c4F)c(F)c3C2=O)c1F.

What is the InChIKey of 5-[4-(4,7-difluoro-6-iodo-2-methyl-1,3-dioxoisoindol-5-yl)oxy-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-(2,3,4,6-tetrafluoro-5-methylphenyl)isoindole-1,3-dione?

The InChIKey is BUHYHSHEXGKYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H6F13IN2O6/c1-3-8(31)14(37)15(38)22(9(3)32)46-29(49)4-7(30(46)50)12(35)23(16(39)10(4)33)51-24-17(40)19(42)25(20(43)18(24)41)52-26-13(36)6-5(11(34)21(26)44)27(47)45(2)28(6)48/h1-2H3.

What are the key properties of 5-[4-(4,7-difluoro-6-iodo-2-methyl-1,3-dioxoisoindol-5-yl)oxy-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-(2,3,4,6-tetrafluoro-5-methylphenyl)isoindole-1,3-dione?

5-[4-(4,7-difluoro-6-iodo-2-methyl-1,3-dioxoisoindol-5-yl)oxy-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-(2,3,4,6-tetrafluoro-5-methylphenyl)isoindole-1,3-dione has a molecular weight of 864.26 g/mol, XLogP of 8.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4,7-difluoro-6-iodo-2-methyl-1,3-dioxoisoindol-5-yl)oxy-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-(2,3,4,6-tetrafluoro-5-methylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 163468112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).