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

C24H6Cl7F3N2O5 — CID 20820482

IUPAC4,5,7-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
SMILESCc1c(F)c(Cl)c(F)c(N2C(=O)c3c(Cl)c(Cl)c(Oc4c(Cl)c(Cl)c5c(c4Cl)C(=O)N(C)C5=O)c(Cl)c3C2=O)c1F
InChIInChI=1S/C24H6Cl7F3N2O5/c1-3-15(32)14(31)17(34)18(16(3)33)36-23(39)5-7(24(36)40)11(28)20(13(30)9(5)26)41-19-10(27)6-4(8(25)12(19)29)21(37)35(2)22(6)38/h1-2H3
InChIKeyRRARGAIPJNQYKK-UHFFFAOYSA-N
MW707.49 g/mol
LogP8.80
Rot. Bonds3

About 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

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 (PubChem CID 20820482) has the molecular formula C24H6Cl7F3N2O5 and a molecular weight of 707.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,5,7-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
PubChem CID20820482
Molecular FormulaC24H6Cl7F3N2O5
Molecular Weight707.49 g/mol
Exact Mass703.80
IUPAC Name4,5,7-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
SMILESCc1c(F)c(Cl)c(F)c(N2C(=O)c3c(Cl)c(Cl)c(Oc4c(Cl)c(Cl)c5c(c4Cl)C(=O)N(C)C5=O)c(Cl)c3C2=O)c1F
InChIInChI=1S/C24H6Cl7F3N2O5/c1-3-15(32)14(31)17(34)18(16(3)33)36-23(39)5-7(24(36)40)11(28)20(13(30)9(5)26)41-19-10(27)6-4(8(25)12(19)29)21(37)35(2)22(6)38/h1-2H3
InChIKeyRRARGAIPJNQYKK-UHFFFAOYSA-N
XLogP8.80
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.49
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(F)c(Cl)c(F)c(N2C(=O)c3c(Cl)c(Cl)c(Oc4c(Cl)c(Cl)c5c(c4Cl)C(=O)N(C)C5=O)c(Cl)c3C2=O)c1F.
What is the InChIKey of 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?
The InChIKey is RRARGAIPJNQYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H6Cl7F3N2O5/c1-3-15(32)14(31)17(34)18(16(3)33)36-23(39)5-7(24(36)40)11(28)20(13(30)9(5)26)41-19-10(27)6-4(8(25)12(19)29)21(37)35(2)22(6)38/h1-2H3.
What are the key properties of 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?
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 has a molecular weight of 707.49 g/mol, XLogP of 8.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20820482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).