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

C30H6Cl11F3N2O6 — CID 20820479

IUPAC4,5,7-trichloro-2-methyl-6-[2,3,5,6-tetrachloro-4-[4,6,7-trichloro-2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]isoindole-1,3-dione
SMILESCc1c(F)c(Cl)c(F)c(N2C(=O)c3c(Cl)c(Cl)c(Oc4c(Cl)c(Cl)c(Oc5c(Cl)c(Cl)c6c(c5Cl)C(=O)N(C)C6=O)c(Cl)c4Cl)c(Cl)c3C2=O)c1F
InChIInChI=1S/C30H6Cl11F3N2O6/c1-3-19(42)18(41)21(44)22(20(3)43)46-29(49)5-7(30(46)50)11(34)24(13(36)9(5)32)52-26-16(39)14(37)25(15(38)17(26)40)51-23-10(33)6-4(8(31)12(23)35)27(47)45(2)28(6)48/h1-2H3
InChIKeyKPRWAUUHTCJKSM-UHFFFAOYSA-N
MW937.36 g/mol
LogP13.21
Rot. Bonds5

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

4,5,7-trichloro-2-methyl-6-[2,3,5,6-tetrachloro-4-[4,6,7-trichloro-2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]isoindole-1,3-dione (PubChem CID 20820479) has the molecular formula C30H6Cl11F3N2O6 and a molecular weight of 937.36 g/mol. Its IUPAC name is 4,5,7-trichloro-2-methyl-6-[2,3,5,6-tetrachloro-4-[4,6,7-trichloro-2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,7-trichloro-2-methyl-6-[2,3,5,6-tetrachloro-4-[4,6,7-trichloro-2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]isoindole-1,3-dione
PubChem CID20820479
Molecular FormulaC30H6Cl11F3N2O6
Molecular Weight937.36 g/mol
Exact Mass931.68
IUPAC Name4,5,7-trichloro-2-methyl-6-[2,3,5,6-tetrachloro-4-[4,6,7-trichloro-2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]isoindole-1,3-dione
SMILESCc1c(F)c(Cl)c(F)c(N2C(=O)c3c(Cl)c(Cl)c(Oc4c(Cl)c(Cl)c(Oc5c(Cl)c(Cl)c6c(c5Cl)C(=O)N(C)C6=O)c(Cl)c4Cl)c(Cl)c3C2=O)c1F
InChIInChI=1S/C30H6Cl11F3N2O6/c1-3-19(42)18(41)21(44)22(20(3)43)46-29(49)5-7(30(46)50)11(34)24(13(36)9(5)32)52-26-16(39)14(37)25(15(38)17(26)40)51-23-10(33)6-4(8(31)12(23)35)27(47)45(2)28(6)48/h1-2H3
InChIKeyKPRWAUUHTCJKSM-UHFFFAOYSA-N
XLogP13.21
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.36
LogP ≤ 513.21
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'}

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

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Related Compounds

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
5-[4-[4-[2-(3-Chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione
CID 20820453
5-[4-[2-(3-Chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione
CID 20820455
5-[2-(3-Chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-4,6,7-trifluoro-2-methylisoindole-1,3-dione
CID 20820457
4-[4-[4-Carboxy-2,3,6-trichloro-5-[(2,3,4,6-tetrafluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5,6-tetrachlorophenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid
CID 20820466
4-[4-[4-Carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5,6-tetrachlorophenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid
CID 20820467
4,5,7-Trichloro-2-methyl-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4,6,7-trichloro-2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]isoindole-1,3-dione
CID 20820480
4,5,7-Trichloro-2-methyl-6-[4,6,7-trichloro-2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 20820482
4,5,7-Trichloro-2-methyl-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4,6,7-trichloro-2-(3-chloro-2,4,6-trifluorophenyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]phenoxy]isoindole-1,3-dione
CID 20820484
4,5,7-Trichloro-2-methyl-6-[2,3,5,6-tetrachloro-4-[4,6,7-trichloro-1,3-dioxo-2-(2,3,4,6-tetrafluoro-5-methylphenyl)isoindol-5-yl]oxyphenoxy]isoindole-1,3-dione
CID 20820485
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
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-tetrafluoro-5-methylphenyl)isoindol-5-yl]oxyphenoxy]isoindole-1,3-dione
CID 20820487

Frequently Asked Questions

What is the IUPAC name of 4,5,7-trichloro-2-methyl-6-[2,3,5,6-tetrachloro-4-[4,6,7-trichloro-2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]isoindole-1,3-dione?
The IUPAC name of 4,5,7-trichloro-2-methyl-6-[2,3,5,6-tetrachloro-4-[4,6,7-trichloro-2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]isoindole-1,3-dione (CID 20820479) is 4,5,7-trichloro-2-methyl-6-[2,3,5,6-tetrachloro-4-[4,6,7-trichloro-2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]isoindole-1,3-dione.
What is the SMILES notation for 4,5,7-trichloro-2-methyl-6-[2,3,5,6-tetrachloro-4-[4,6,7-trichloro-2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]isoindole-1,3-dione?
The canonical SMILES for 4,5,7-trichloro-2-methyl-6-[2,3,5,6-tetrachloro-4-[4,6,7-trichloro-2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]isoindole-1,3-dione is Cc1c(F)c(Cl)c(F)c(N2C(=O)c3c(Cl)c(Cl)c(Oc4c(Cl)c(Cl)c(Oc5c(Cl)c(Cl)c6c(c5Cl)C(=O)N(C)C6=O)c(Cl)c4Cl)c(Cl)c3C2=O)c1F.
What is the InChIKey of 4,5,7-trichloro-2-methyl-6-[2,3,5,6-tetrachloro-4-[4,6,7-trichloro-2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]isoindole-1,3-dione?
The InChIKey is KPRWAUUHTCJKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H6Cl11F3N2O6/c1-3-19(42)18(41)21(44)22(20(3)43)46-29(49)5-7(30(46)50)11(34)24(13(36)9(5)32)52-26-16(39)14(37)25(15(38)17(26)40)51-23-10(33)6-4(8(31)12(23)35)27(47)45(2)28(6)48/h1-2H3.
What are the key properties of 4,5,7-trichloro-2-methyl-6-[2,3,5,6-tetrachloro-4-[4,6,7-trichloro-2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]isoindole-1,3-dione?
4,5,7-trichloro-2-methyl-6-[2,3,5,6-tetrachloro-4-[4,6,7-trichloro-2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]isoindole-1,3-dione has a molecular weight of 937.36 g/mol, XLogP of 13.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7-trichloro-2-methyl-6-[2,3,5,6-tetrachloro-4-[4,6,7-trichloro-2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]isoindole-1,3-dione is sourced from PubChem (CID 20820479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).