2,3,4,5-tetrachloro-6-(2-methylpropanoyl)benzoic acid

C11H8Cl4O3 — CID 88589523

IUPAC2,3,4,5-tetrachloro-6-(2-methylpropanoyl)benzoic acid
SMILESCC(C)C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C11H8Cl4O3/c1-3(2)10(16)4-5(11(17)18)7(13)9(15)8(14)6(4)12/h3H,1-2H3,(H,17,18)
InChIKeyIVINHJQTTXCXNQ-UHFFFAOYSA-N
MW329.99 g/mol
LogP4.84
Rot. Bonds3

About 2,3,4,5-tetrachloro-6-(2-methylpropanoyl)benzoic acid

2,3,4,5-tetrachloro-6-(2-methylpropanoyl)benzoic acid (PubChem CID 88589523) has the molecular formula C11H8Cl4O3 and a molecular weight of 329.99 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-(2-methylpropanoyl)benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-(2-methylpropanoyl)benzoic acid
PubChem CID88589523
Molecular FormulaC11H8Cl4O3
Molecular Weight329.99 g/mol
Exact Mass327.92
IUPAC Name2,3,4,5-tetrachloro-6-(2-methylpropanoyl)benzoic acid
SMILESCC(C)C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C11H8Cl4O3/c1-3(2)10(16)4-5(11(17)18)7(13)9(15)8(14)6(4)12/h3H,1-2H3,(H,17,18)
InChIKeyIVINHJQTTXCXNQ-UHFFFAOYSA-N
XLogP4.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.99
LogP ≤ 54.84
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-(2-methylpropanoyl)benzoic acid?
The IUPAC name of 2,3,4,5-tetrachloro-6-(2-methylpropanoyl)benzoic acid (CID 88589523) is 2,3,4,5-tetrachloro-6-(2-methylpropanoyl)benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-(2-methylpropanoyl)benzoic acid?
The canonical SMILES for 2,3,4,5-tetrachloro-6-(2-methylpropanoyl)benzoic acid is CC(C)C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.
What is the InChIKey of 2,3,4,5-tetrachloro-6-(2-methylpropanoyl)benzoic acid?
The InChIKey is IVINHJQTTXCXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl4O3/c1-3(2)10(16)4-5(11(17)18)7(13)9(15)8(14)6(4)12/h3H,1-2H3,(H,17,18).
What are the key properties of 2,3,4,5-tetrachloro-6-(2-methylpropanoyl)benzoic acid?
2,3,4,5-tetrachloro-6-(2-methylpropanoyl)benzoic acid has a molecular weight of 329.99 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrachloro-6-(2-methylpropanoyl)benzoic acid is sourced from PubChem (CID 88589523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).