4,5,7-trifluoro-2-methyl-6-[2,3,5,6-tetrachloro-4-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxyphenoxy]isoindole-1,3-dione

C30H6Cl5F9N2O6 — CID 20820452

IUPAC4,5,7-trifluoro-2-methyl-6-[2,3,5,6-tetrachloro-4-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxyphenoxy]isoindole-1,3-dione
SMILESCc1c(F)c(Cl)c(F)c(N2C(=O)c3c(F)c(F)c(Oc4c(Cl)c(Cl)c(Oc5c(F)c(F)c6c(c5F)C(=O)N(C)C6=O)c(Cl)c4Cl)c(F)c3C2=O)c1F
InChIInChI=1S/C30H6Cl5F9N2O6/c1-3-13(36)12(35)19(42)22(14(3)37)46-29(49)5-7(30(46)50)18(41)26(21(44)16(5)39)52-24-10(33)8(31)23(9(32)11(24)34)51-25-17(40)6-4(15(38)20(25)43)27(47)45(2)28(6)48/h1-2H3
InChIKeyQCKRPIYOZYZMAG-UHFFFAOYSA-N
MW838.63 g/mol
LogP10.12
Rot. Bonds5

About 4,5,7-trifluoro-2-methyl-6-[2,3,5,6-tetrachloro-4-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxyphenoxy]isoindole-1,3-dione

4,5,7-trifluoro-2-methyl-6-[2,3,5,6-tetrachloro-4-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxyphenoxy]isoindole-1,3-dione (PubChem CID 20820452) has the molecular formula C30H6Cl5F9N2O6 and a molecular weight of 838.63 g/mol. Its IUPAC name is 4,5,7-trifluoro-2-methyl-6-[2,3,5,6-tetrachloro-4-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxyphenoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,7-trifluoro-2-methyl-6-[2,3,5,6-tetrachloro-4-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxyphenoxy]isoindole-1,3-dione
PubChem CID20820452
Molecular FormulaC30H6Cl5F9N2O6
Molecular Weight838.63 g/mol
Exact Mass835.85
IUPAC Name4,5,7-trifluoro-2-methyl-6-[2,3,5,6-tetrachloro-4-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxyphenoxy]isoindole-1,3-dione
SMILESCc1c(F)c(Cl)c(F)c(N2C(=O)c3c(F)c(F)c(Oc4c(Cl)c(Cl)c(Oc5c(F)c(F)c6c(c5F)C(=O)N(C)C6=O)c(Cl)c4Cl)c(F)c3C2=O)c1F
InChIInChI=1S/C30H6Cl5F9N2O6/c1-3-13(36)12(35)19(42)22(14(3)37)46-29(49)5-7(30(46)50)18(41)26(21(44)16(5)39)52-24-10(33)8(31)23(9(32)11(24)34)51-25-17(40)6-4(15(38)20(25)43)27(47)45(2)28(6)48/h1-2H3
InChIKeyQCKRPIYOZYZMAG-UHFFFAOYSA-N
XLogP10.12
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.63
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5,7-trifluoro-2-methyl-6-[2,3,5,6-tetrachloro-4-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxyphenoxy]isoindole-1,3-dione?
The IUPAC name of 4,5,7-trifluoro-2-methyl-6-[2,3,5,6-tetrachloro-4-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxyphenoxy]isoindole-1,3-dione (CID 20820452) is 4,5,7-trifluoro-2-methyl-6-[2,3,5,6-tetrachloro-4-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxyphenoxy]isoindole-1,3-dione.
What is the SMILES notation for 4,5,7-trifluoro-2-methyl-6-[2,3,5,6-tetrachloro-4-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxyphenoxy]isoindole-1,3-dione?
The canonical SMILES for 4,5,7-trifluoro-2-methyl-6-[2,3,5,6-tetrachloro-4-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxyphenoxy]isoindole-1,3-dione is Cc1c(F)c(Cl)c(F)c(N2C(=O)c3c(F)c(F)c(Oc4c(Cl)c(Cl)c(Oc5c(F)c(F)c6c(c5F)C(=O)N(C)C6=O)c(Cl)c4Cl)c(F)c3C2=O)c1F.
What is the InChIKey of 4,5,7-trifluoro-2-methyl-6-[2,3,5,6-tetrachloro-4-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxyphenoxy]isoindole-1,3-dione?
The InChIKey is QCKRPIYOZYZMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H6Cl5F9N2O6/c1-3-13(36)12(35)19(42)22(14(3)37)46-29(49)5-7(30(46)50)18(41)26(21(44)16(5)39)52-24-10(33)8(31)23(9(32)11(24)34)51-25-17(40)6-4(15(38)20(25)43)27(47)45(2)28(6)48/h1-2H3.
What are the key properties of 4,5,7-trifluoro-2-methyl-6-[2,3,5,6-tetrachloro-4-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxyphenoxy]isoindole-1,3-dione?
4,5,7-trifluoro-2-methyl-6-[2,3,5,6-tetrachloro-4-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxyphenoxy]isoindole-1,3-dione has a molecular weight of 838.63 g/mol, XLogP of 10.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7-trifluoro-2-methyl-6-[2,3,5,6-tetrachloro-4-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxyphenoxy]isoindole-1,3-dione is sourced from PubChem (CID 20820452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).