3-(5,6-dichloro-1-benzofuran-2-yl)benzoic acid

C15H8Cl2O3 — CID 11426765

IUPAC3-(5,6-dichloro-1-benzofuran-2-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2cc3cc(Cl)c(Cl)cc3o2)c1
InChIInChI=1S/C15H8Cl2O3/c16-11-5-10-6-13(20-14(10)7-12(11)17)8-2-1-3-9(4-8)15(18)19/h1-7H,(H,18,19)
InChIKeyRZXMSODAHFTNJT-UHFFFAOYSA-N
MW307.13 g/mol
LogP5.10
Rot. Bonds2

About 3-(5,6-dichloro-1-benzofuran-2-yl)benzoic acid

3-(5,6-dichloro-1-benzofuran-2-yl)benzoic acid (PubChem CID 11426765) has the molecular formula C15H8Cl2O3 and a molecular weight of 307.13 g/mol. Its IUPAC name is 3-(5,6-dichloro-1-benzofuran-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(5,6-dichloro-1-benzofuran-2-yl)benzoic acid
PubChem CID11426765
Molecular FormulaC15H8Cl2O3
Molecular Weight307.13 g/mol
Exact Mass305.99
IUPAC Name3-(5,6-dichloro-1-benzofuran-2-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2cc3cc(Cl)c(Cl)cc3o2)c1
InChIInChI=1S/C15H8Cl2O3/c16-11-5-10-6-13(20-14(10)7-12(11)17)8-2-1-3-9(4-8)15(18)19/h1-7H,(H,18,19)
InChIKeyRZXMSODAHFTNJT-UHFFFAOYSA-N
XLogP5.10
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.13
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dichloro-1-benzofuran-2-yl)benzoic acid?
The IUPAC name of 3-(5,6-dichloro-1-benzofuran-2-yl)benzoic acid (CID 11426765) is 3-(5,6-dichloro-1-benzofuran-2-yl)benzoic acid.
What is the SMILES notation for 3-(5,6-dichloro-1-benzofuran-2-yl)benzoic acid?
The canonical SMILES for 3-(5,6-dichloro-1-benzofuran-2-yl)benzoic acid is O=C(O)c1cccc(-c2cc3cc(Cl)c(Cl)cc3o2)c1.
What is the InChIKey of 3-(5,6-dichloro-1-benzofuran-2-yl)benzoic acid?
The InChIKey is RZXMSODAHFTNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2O3/c16-11-5-10-6-13(20-14(10)7-12(11)17)8-2-1-3-9(4-8)15(18)19/h1-7H,(H,18,19).
What are the key properties of 3-(5,6-dichloro-1-benzofuran-2-yl)benzoic acid?
3-(5,6-dichloro-1-benzofuran-2-yl)benzoic acid has a molecular weight of 307.13 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dichloro-1-benzofuran-2-yl)benzoic acid is sourced from PubChem (CID 11426765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).