4,5,7-trichloro-3-propyl-1-benzofuran-2-carboxylic acid

C12H9Cl3O3 — CID 63487677

IUPAC4,5,7-trichloro-3-propyl-1-benzofuran-2-carboxylic acid
SMILESCCCc1c(C(=O)O)oc2c(Cl)cc(Cl)c(Cl)c12
InChIInChI=1S/C12H9Cl3O3/c1-2-3-5-8-9(15)6(13)4-7(14)11(8)18-10(5)12(16)17/h4H,2-3H2,1H3,(H,16,17)
InChIKeyJGKVMFLSBGACOF-UHFFFAOYSA-N
MW307.56 g/mol
LogP5.04
Rot. Bonds3

About 4,5,7-trichloro-3-propyl-1-benzofuran-2-carboxylic acid

4,5,7-trichloro-3-propyl-1-benzofuran-2-carboxylic acid (PubChem CID 63487677) has the molecular formula C12H9Cl3O3 and a molecular weight of 307.56 g/mol. Its IUPAC name is 4,5,7-trichloro-3-propyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name4,5,7-trichloro-3-propyl-1-benzofuran-2-carboxylic acid
PubChem CID63487677
Molecular FormulaC12H9Cl3O3
Molecular Weight307.56 g/mol
Exact Mass305.96
IUPAC Name4,5,7-trichloro-3-propyl-1-benzofuran-2-carboxylic acid
SMILESCCCc1c(C(=O)O)oc2c(Cl)cc(Cl)c(Cl)c12
InChIInChI=1S/C12H9Cl3O3/c1-2-3-5-8-9(15)6(13)4-7(14)11(8)18-10(5)12(16)17/h4H,2-3H2,1H3,(H,16,17)
InChIKeyJGKVMFLSBGACOF-UHFFFAOYSA-N
XLogP5.04
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.56
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,7-trichloro-3-propyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 4,5,7-trichloro-3-propyl-1-benzofuran-2-carboxylic acid (CID 63487677) is 4,5,7-trichloro-3-propyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 4,5,7-trichloro-3-propyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 4,5,7-trichloro-3-propyl-1-benzofuran-2-carboxylic acid is CCCc1c(C(=O)O)oc2c(Cl)cc(Cl)c(Cl)c12.
What is the InChIKey of 4,5,7-trichloro-3-propyl-1-benzofuran-2-carboxylic acid?
The InChIKey is JGKVMFLSBGACOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl3O3/c1-2-3-5-8-9(15)6(13)4-7(14)11(8)18-10(5)12(16)17/h4H,2-3H2,1H3,(H,16,17).
What are the key properties of 4,5,7-trichloro-3-propyl-1-benzofuran-2-carboxylic acid?
4,5,7-trichloro-3-propyl-1-benzofuran-2-carboxylic acid has a molecular weight of 307.56 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7-trichloro-3-propyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 63487677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).