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

C15H7Cl3O3 — CID 63487840

IUPAC4,5,7-trichloro-3-phenyl-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2c(Cl)cc(Cl)c(Cl)c2c1-c1ccccc1
InChIInChI=1S/C15H7Cl3O3/c16-8-6-9(17)13-11(12(8)18)10(14(21-13)15(19)20)7-4-2-1-3-5-7/h1-6H,(H,19,20)
InChIKeyLWWUQSFXRJRXJF-UHFFFAOYSA-N
MW341.58 g/mol
LogP5.76
Rot. Bonds2

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

4,5,7-trichloro-3-phenyl-1-benzofuran-2-carboxylic acid (PubChem CID 63487840) has the molecular formula C15H7Cl3O3 and a molecular weight of 341.58 g/mol. Its IUPAC name is 4,5,7-trichloro-3-phenyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name4,5,7-trichloro-3-phenyl-1-benzofuran-2-carboxylic acid
PubChem CID63487840
Molecular FormulaC15H7Cl3O3
Molecular Weight341.58 g/mol
Exact Mass339.95
IUPAC Name4,5,7-trichloro-3-phenyl-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2c(Cl)cc(Cl)c(Cl)c2c1-c1ccccc1
InChIInChI=1S/C15H7Cl3O3/c16-8-6-9(17)13-11(12(8)18)10(14(21-13)15(19)20)7-4-2-1-3-5-7/h1-6H,(H,19,20)
InChIKeyLWWUQSFXRJRXJF-UHFFFAOYSA-N
XLogP5.76
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.58
LogP ≤ 55.76
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-phenyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 4,5,7-trichloro-3-phenyl-1-benzofuran-2-carboxylic acid (CID 63487840) is 4,5,7-trichloro-3-phenyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 4,5,7-trichloro-3-phenyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 4,5,7-trichloro-3-phenyl-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2c(Cl)cc(Cl)c(Cl)c2c1-c1ccccc1.
What is the InChIKey of 4,5,7-trichloro-3-phenyl-1-benzofuran-2-carboxylic acid?
The InChIKey is LWWUQSFXRJRXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl3O3/c16-8-6-9(17)13-11(12(8)18)10(14(21-13)15(19)20)7-4-2-1-3-5-7/h1-6H,(H,19,20).
What are the key properties of 4,5,7-trichloro-3-phenyl-1-benzofuran-2-carboxylic acid?
4,5,7-trichloro-3-phenyl-1-benzofuran-2-carboxylic acid has a molecular weight of 341.58 g/mol, XLogP of 5.76, 2 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-phenyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 63487840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).