2-(4-butylphenyl)-4,5,6,7-tetrachloroisoindole-1,3-dione

C18H13Cl4NO2 — CID 23991028

IUPAC2-(4-butylphenyl)-4,5,6,7-tetrachloroisoindole-1,3-dione
SMILESCCCCc1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIInChI=1S/C18H13Cl4NO2/c1-2-3-4-9-5-7-10(8-6-9)23-17(24)11-12(18(23)25)14(20)16(22)15(21)13(11)19/h5-8H,2-4H2,1H3
InChIKeyTZELIQAWUVUWRC-UHFFFAOYSA-N
MW417.12 g/mol
LogP6.44
Rot. Bonds4

About 2-(4-butylphenyl)-4,5,6,7-tetrachloroisoindole-1,3-dione

2-(4-butylphenyl)-4,5,6,7-tetrachloroisoindole-1,3-dione (PubChem CID 23991028) has the molecular formula C18H13Cl4NO2 and a molecular weight of 417.12 g/mol. Its IUPAC name is 2-(4-butylphenyl)-4,5,6,7-tetrachloroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-butylphenyl)-4,5,6,7-tetrachloroisoindole-1,3-dione
PubChem CID23991028
Molecular FormulaC18H13Cl4NO2
Molecular Weight417.12 g/mol
Exact Mass414.97
IUPAC Name2-(4-butylphenyl)-4,5,6,7-tetrachloroisoindole-1,3-dione
SMILESCCCCc1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIInChI=1S/C18H13Cl4NO2/c1-2-3-4-9-5-7-10(8-6-9)23-17(24)11-12(18(23)25)14(20)16(22)15(21)13(11)19/h5-8H,2-4H2,1H3
InChIKeyTZELIQAWUVUWRC-UHFFFAOYSA-N
XLogP6.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.12
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(4-butylphenyl)-4,5,6,7-tetrachloroisoindole-1,3-dione?
The IUPAC name of 2-(4-butylphenyl)-4,5,6,7-tetrachloroisoindole-1,3-dione (CID 23991028) is 2-(4-butylphenyl)-4,5,6,7-tetrachloroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-butylphenyl)-4,5,6,7-tetrachloroisoindole-1,3-dione?
The canonical SMILES for 2-(4-butylphenyl)-4,5,6,7-tetrachloroisoindole-1,3-dione is CCCCc1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1.
What is the InChIKey of 2-(4-butylphenyl)-4,5,6,7-tetrachloroisoindole-1,3-dione?
The InChIKey is TZELIQAWUVUWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl4NO2/c1-2-3-4-9-5-7-10(8-6-9)23-17(24)11-12(18(23)25)14(20)16(22)15(21)13(11)19/h5-8H,2-4H2,1H3.
What are the key properties of 2-(4-butylphenyl)-4,5,6,7-tetrachloroisoindole-1,3-dione?
2-(4-butylphenyl)-4,5,6,7-tetrachloroisoindole-1,3-dione has a molecular weight of 417.12 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)-4,5,6,7-tetrachloroisoindole-1,3-dione is sourced from PubChem (CID 23991028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).