2,6-bis(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)hexanoic acid

C22H10Cl8N2O6 — CID 11837719

IUPAC2,6-bis(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)hexanoic acid
SMILESO=C(O)C(CCCCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C22H10Cl8N2O6/c23-10-6-7(11(24)15(28)14(10)27)19(34)31(18(6)33)4-2-1-3-5(22(37)38)32-20(35)8-9(21(32)36)13(26)17(30)16(29)12(8)25/h5H,1-4H2,(H,37,38)
InChIKeyFQBXAVGTWOQVDA-UHFFFAOYSA-N
MW681.95 g/mol
LogP7.43
Rot. Bonds7

About 2,6-bis(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)hexanoic acid

2,6-bis(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)hexanoic acid (PubChem CID 11837719) has the molecular formula C22H10Cl8N2O6 and a molecular weight of 681.95 g/mol. Its IUPAC name is 2,6-bis(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)hexanoic acid.

Molecular Properties

Compound Name2,6-bis(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)hexanoic acid
PubChem CID11837719
Molecular FormulaC22H10Cl8N2O6
Molecular Weight681.95 g/mol
Exact Mass677.80
IUPAC Name2,6-bis(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)hexanoic acid
SMILESO=C(O)C(CCCCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C22H10Cl8N2O6/c23-10-6-7(11(24)15(28)14(10)27)19(34)31(18(6)33)4-2-1-3-5(22(37)38)32-20(35)8-9(21(32)36)13(26)17(30)16(29)12(8)25/h5H,1-4H2,(H,37,38)
InChIKeyFQBXAVGTWOQVDA-UHFFFAOYSA-N
XLogP7.43
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.95
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2,6-bis(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)hexanoic acid?
The IUPAC name of 2,6-bis(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)hexanoic acid (CID 11837719) is 2,6-bis(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)hexanoic acid.
What is the SMILES notation for 2,6-bis(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)hexanoic acid?
The canonical SMILES for 2,6-bis(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)hexanoic acid is O=C(O)C(CCCCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 2,6-bis(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)hexanoic acid?
The InChIKey is FQBXAVGTWOQVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10Cl8N2O6/c23-10-6-7(11(24)15(28)14(10)27)19(34)31(18(6)33)4-2-1-3-5(22(37)38)32-20(35)8-9(21(32)36)13(26)17(30)16(29)12(8)25/h5H,1-4H2,(H,37,38).
What are the key properties of 2,6-bis(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)hexanoic acid?
2,6-bis(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)hexanoic acid has a molecular weight of 681.95 g/mol, XLogP of 7.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)hexanoic acid is sourced from PubChem (CID 11837719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).