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

C30H6Cl8F6N2O6 — CID 20820486

IUPAC4,5,7-trifluoro-2-methyl-6-[2,3,5,6-tetrachloro-4-[4,6,7-trifluoro-1,3-dioxo-2-(2,3,4,6-tetrachloro-5-methylphenyl)isoindol-5-yl]oxyphenoxy]isoindole-1,3-dione
SMILESCc1c(Cl)c(Cl)c(Cl)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)c1Cl
InChIInChI=1S/C30H6Cl8F6N2O6/c1-3-8(31)10(33)11(34)22(9(3)32)46-29(49)5-7(30(46)50)19(42)26(21(44)17(5)40)52-24-14(37)12(35)23(13(36)15(24)38)51-25-18(41)6-4(16(39)20(25)43)27(47)45(2)28(6)48/h1-2H3
InChIKeyURDHDUVFKCHPSV-UHFFFAOYSA-N
MW888.00 g/mol
LogP11.67
Rot. Bonds5

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

4,5,7-trifluoro-2-methyl-6-[2,3,5,6-tetrachloro-4-[4,6,7-trifluoro-1,3-dioxo-2-(2,3,4,6-tetrachloro-5-methylphenyl)isoindol-5-yl]oxyphenoxy]isoindole-1,3-dione (PubChem CID 20820486) has the molecular formula C30H6Cl8F6N2O6 and a molecular weight of 888.00 g/mol. Its IUPAC name is 4,5,7-trifluoro-2-methyl-6-[2,3,5,6-tetrachloro-4-[4,6,7-trifluoro-1,3-dioxo-2-(2,3,4,6-tetrachloro-5-methylphenyl)isoindol-5-yl]oxyphenoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,7-trifluoro-2-methyl-6-[2,3,5,6-tetrachloro-4-[4,6,7-trifluoro-1,3-dioxo-2-(2,3,4,6-tetrachloro-5-methylphenyl)isoindol-5-yl]oxyphenoxy]isoindole-1,3-dione
PubChem CID20820486
Molecular FormulaC30H6Cl8F6N2O6
Molecular Weight888.00 g/mol
Exact Mass883.76
IUPAC Name4,5,7-trifluoro-2-methyl-6-[2,3,5,6-tetrachloro-4-[4,6,7-trifluoro-1,3-dioxo-2-(2,3,4,6-tetrachloro-5-methylphenyl)isoindol-5-yl]oxyphenoxy]isoindole-1,3-dione
SMILESCc1c(Cl)c(Cl)c(Cl)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)c1Cl
InChIInChI=1S/C30H6Cl8F6N2O6/c1-3-8(31)10(33)11(34)22(9(3)32)46-29(49)5-7(30(46)50)19(42)26(21(44)17(5)40)52-24-14(37)12(35)23(13(36)15(24)38)51-25-18(41)6-4(16(39)20(25)43)27(47)45(2)28(6)48/h1-2H3
InChIKeyURDHDUVFKCHPSV-UHFFFAOYSA-N
XLogP11.67
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.00
LogP ≤ 511.67
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-[4,6,7-trifluoro-1,3-dioxo-2-(2,3,4,6-tetrachloro-5-methylphenyl)isoindol-5-yl]oxyphenoxy]isoindole-1,3-dione?
The IUPAC name of 4,5,7-trifluoro-2-methyl-6-[2,3,5,6-tetrachloro-4-[4,6,7-trifluoro-1,3-dioxo-2-(2,3,4,6-tetrachloro-5-methylphenyl)isoindol-5-yl]oxyphenoxy]isoindole-1,3-dione (CID 20820486) is 4,5,7-trifluoro-2-methyl-6-[2,3,5,6-tetrachloro-4-[4,6,7-trifluoro-1,3-dioxo-2-(2,3,4,6-tetrachloro-5-methylphenyl)isoindol-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-[4,6,7-trifluoro-1,3-dioxo-2-(2,3,4,6-tetrachloro-5-methylphenyl)isoindol-5-yl]oxyphenoxy]isoindole-1,3-dione?
The canonical SMILES for 4,5,7-trifluoro-2-methyl-6-[2,3,5,6-tetrachloro-4-[4,6,7-trifluoro-1,3-dioxo-2-(2,3,4,6-tetrachloro-5-methylphenyl)isoindol-5-yl]oxyphenoxy]isoindole-1,3-dione is Cc1c(Cl)c(Cl)c(Cl)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)c1Cl.
What is the InChIKey of 4,5,7-trifluoro-2-methyl-6-[2,3,5,6-tetrachloro-4-[4,6,7-trifluoro-1,3-dioxo-2-(2,3,4,6-tetrachloro-5-methylphenyl)isoindol-5-yl]oxyphenoxy]isoindole-1,3-dione?
The InChIKey is URDHDUVFKCHPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H6Cl8F6N2O6/c1-3-8(31)10(33)11(34)22(9(3)32)46-29(49)5-7(30(46)50)19(42)26(21(44)17(5)40)52-24-14(37)12(35)23(13(36)15(24)38)51-25-18(41)6-4(16(39)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-[4,6,7-trifluoro-1,3-dioxo-2-(2,3,4,6-tetrachloro-5-methylphenyl)isoindol-5-yl]oxyphenoxy]isoindole-1,3-dione?
4,5,7-trifluoro-2-methyl-6-[2,3,5,6-tetrachloro-4-[4,6,7-trifluoro-1,3-dioxo-2-(2,3,4,6-tetrachloro-5-methylphenyl)isoindol-5-yl]oxyphenoxy]isoindole-1,3-dione has a molecular weight of 888.00 g/mol, XLogP of 11.67, 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-[4,6,7-trifluoro-1,3-dioxo-2-(2,3,4,6-tetrachloro-5-methylphenyl)isoindol-5-yl]oxyphenoxy]isoindole-1,3-dione is sourced from PubChem (CID 20820486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).