2-[4-(6,7-dichloro-5-hydroxy-1-benzofuran-3-carbonyl)phenoxy]acetic acid

C17H10Cl2O6 — CID 66645276

IUPAC2-[4-(6,7-dichloro-5-hydroxy-1-benzofuran-3-carbonyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(=O)c2coc3c(Cl)c(Cl)c(O)cc23)cc1
InChIInChI=1S/C17H10Cl2O6/c18-14-12(20)5-10-11(6-25-17(10)15(14)19)16(23)8-1-3-9(4-2-8)24-7-13(21)22/h1-6,20H,7H2,(H,21,22)
InChIKeySOWIJJWLBLKJHX-UHFFFAOYSA-N
MW381.17 g/mol
LogP4.14
Rot. Bonds5

About 2-[4-(6,7-dichloro-5-hydroxy-1-benzofuran-3-carbonyl)phenoxy]acetic acid

2-[4-(6,7-dichloro-5-hydroxy-1-benzofuran-3-carbonyl)phenoxy]acetic acid (PubChem CID 66645276) has the molecular formula C17H10Cl2O6 and a molecular weight of 381.17 g/mol. Its IUPAC name is 2-[4-(6,7-dichloro-5-hydroxy-1-benzofuran-3-carbonyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(6,7-dichloro-5-hydroxy-1-benzofuran-3-carbonyl)phenoxy]acetic acid
PubChem CID66645276
Molecular FormulaC17H10Cl2O6
Molecular Weight381.17 g/mol
Exact Mass379.99
IUPAC Name2-[4-(6,7-dichloro-5-hydroxy-1-benzofuran-3-carbonyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(=O)c2coc3c(Cl)c(Cl)c(O)cc23)cc1
InChIInChI=1S/C17H10Cl2O6/c18-14-12(20)5-10-11(6-25-17(10)15(14)19)16(23)8-1-3-9(4-2-8)24-7-13(21)22/h1-6,20H,7H2,(H,21,22)
InChIKeySOWIJJWLBLKJHX-UHFFFAOYSA-N
XLogP4.14
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.17
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,7-dichloro-5-hydroxy-1-benzofuran-3-carbonyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(6,7-dichloro-5-hydroxy-1-benzofuran-3-carbonyl)phenoxy]acetic acid (CID 66645276) is 2-[4-(6,7-dichloro-5-hydroxy-1-benzofuran-3-carbonyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(6,7-dichloro-5-hydroxy-1-benzofuran-3-carbonyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(6,7-dichloro-5-hydroxy-1-benzofuran-3-carbonyl)phenoxy]acetic acid is O=C(O)COc1ccc(C(=O)c2coc3c(Cl)c(Cl)c(O)cc23)cc1.
What is the InChIKey of 2-[4-(6,7-dichloro-5-hydroxy-1-benzofuran-3-carbonyl)phenoxy]acetic acid?
The InChIKey is SOWIJJWLBLKJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2O6/c18-14-12(20)5-10-11(6-25-17(10)15(14)19)16(23)8-1-3-9(4-2-8)24-7-13(21)22/h1-6,20H,7H2,(H,21,22).
What are the key properties of 2-[4-(6,7-dichloro-5-hydroxy-1-benzofuran-3-carbonyl)phenoxy]acetic acid?
2-[4-(6,7-dichloro-5-hydroxy-1-benzofuran-3-carbonyl)phenoxy]acetic acid has a molecular weight of 381.17 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,7-dichloro-5-hydroxy-1-benzofuran-3-carbonyl)phenoxy]acetic acid is sourced from PubChem (CID 66645276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).