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-tetrachloro-5-methylphenyl)isoindol-5-yl]oxyphenoxy]isoindole-1,3-dione

C30H6Cl14N2O6 — CID 20820478

IUPAC4,5,7-trichloro-2-methyl-6-[2,3,5,6-tetrachloro-4-[4,6,7-trichloro-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(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)c1Cl
InChIInChI=1S/C30H6Cl14N2O6/c1-3-8(31)14(37)15(38)22(9(3)32)46-29(49)5-7(30(46)50)13(36)24(17(40)11(5)34)52-26-20(43)18(41)25(19(42)21(26)44)51-23-12(35)6-4(10(33)16(23)39)27(47)45(2)28(6)48/h1-2H3
InChIKeyZVHNFVJGETXSQE-UHFFFAOYSA-N
MW986.73 g/mol
LogP14.75
Rot. Bonds5

About 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-tetrachloro-5-methylphenyl)isoindol-5-yl]oxyphenoxy]isoindole-1,3-dione

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-tetrachloro-5-methylphenyl)isoindol-5-yl]oxyphenoxy]isoindole-1,3-dione (PubChem CID 20820478) has the molecular formula C30H6Cl14N2O6 and a molecular weight of 986.73 g/mol. Its IUPAC name is 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-tetrachloro-5-methylphenyl)isoindol-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-1,3-dioxo-2-(2,3,4,6-tetrachloro-5-methylphenyl)isoindol-5-yl]oxyphenoxy]isoindole-1,3-dione
PubChem CID20820478
Molecular FormulaC30H6Cl14N2O6
Molecular Weight986.73 g/mol
Exact Mass979.59
IUPAC Name4,5,7-trichloro-2-methyl-6-[2,3,5,6-tetrachloro-4-[4,6,7-trichloro-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(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)c1Cl
InChIInChI=1S/C30H6Cl14N2O6/c1-3-8(31)14(37)15(38)22(9(3)32)46-29(49)5-7(30(46)50)13(36)24(17(40)11(5)34)52-26-20(43)18(41)25(19(42)21(26)44)51-23-12(35)6-4(10(33)16(23)39)27(47)45(2)28(6)48/h1-2H3
InChIKeyZVHNFVJGETXSQE-UHFFFAOYSA-N
XLogP14.75
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.73
LogP ≤ 514.75
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-1,3-dioxo-2-(2,3,4,6-tetrachloro-5-methylphenyl)isoindol-5-yl]oxyphenoxy]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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-trichloro-2-methyl-6-[2,3,5,6-tetrachloro-4-[4,6,7-trichloro-1,3-dioxo-2-(2,3,4,6-tetrachloro-5-methylphenyl)isoindol-5-yl]oxyphenoxy]isoindole-1,3-dione (CID 20820478) is 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-tetrachloro-5-methylphenyl)isoindol-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-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-trichloro-2-methyl-6-[2,3,5,6-tetrachloro-4-[4,6,7-trichloro-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(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)c1Cl.
What is the InChIKey of 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-tetrachloro-5-methylphenyl)isoindol-5-yl]oxyphenoxy]isoindole-1,3-dione?
The InChIKey is ZVHNFVJGETXSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H6Cl14N2O6/c1-3-8(31)14(37)15(38)22(9(3)32)46-29(49)5-7(30(46)50)13(36)24(17(40)11(5)34)52-26-20(43)18(41)25(19(42)21(26)44)51-23-12(35)6-4(10(33)16(23)39)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-1,3-dioxo-2-(2,3,4,6-tetrachloro-5-methylphenyl)isoindol-5-yl]oxyphenoxy]isoindole-1,3-dione?
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-tetrachloro-5-methylphenyl)isoindol-5-yl]oxyphenoxy]isoindole-1,3-dione has a molecular weight of 986.73 g/mol, XLogP of 14.75, 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-1,3-dioxo-2-(2,3,4,6-tetrachloro-5-methylphenyl)isoindol-5-yl]oxyphenoxy]isoindole-1,3-dione is sourced from PubChem (CID 20820478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).