4,5-dichloro-2,3-dihydro-1-benzofuran-2-carboxylic acid

C9H6Cl2O3 — CID 165466053

IUPAC4,5-dichloro-2,3-dihydro-1-benzofuran-2-carboxylic acid
SMILESO=C(O)C1Cc2c(ccc(Cl)c2Cl)O1
InChIInChI=1S/C9H6Cl2O3/c10-5-1-2-6-4(8(5)11)3-7(14-6)9(12)13/h1-2,7H,3H2,(H,12,13)
InChIKeyFXLKFHGXARSLIW-UHFFFAOYSA-N
MW233.05 g/mol
LogP2.38
Rot. Bonds1

About 4,5-dichloro-2,3-dihydro-1-benzofuran-2-carboxylic acid

4,5-dichloro-2,3-dihydro-1-benzofuran-2-carboxylic acid (PubChem CID 165466053) has the molecular formula C9H6Cl2O3 and a molecular weight of 233.05 g/mol. Its IUPAC name is 4,5-dichloro-2,3-dihydro-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name4,5-dichloro-2,3-dihydro-1-benzofuran-2-carboxylic acid
PubChem CID165466053
Molecular FormulaC9H6Cl2O3
Molecular Weight233.05 g/mol
Exact Mass231.97
IUPAC Name4,5-dichloro-2,3-dihydro-1-benzofuran-2-carboxylic acid
SMILESO=C(O)C1Cc2c(ccc(Cl)c2Cl)O1
InChIInChI=1S/C9H6Cl2O3/c10-5-1-2-6-4(8(5)11)3-7(14-6)9(12)13/h1-2,7H,3H2,(H,12,13)
InChIKeyFXLKFHGXARSLIW-UHFFFAOYSA-N
XLogP2.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.05
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The IUPAC name of 4,5-dichloro-2,3-dihydro-1-benzofuran-2-carboxylic acid (CID 165466053) is 4,5-dichloro-2,3-dihydro-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 4,5-dichloro-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 4,5-dichloro-2,3-dihydro-1-benzofuran-2-carboxylic acid is O=C(O)C1Cc2c(ccc(Cl)c2Cl)O1.
What is the InChIKey of 4,5-dichloro-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The InChIKey is FXLKFHGXARSLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2O3/c10-5-1-2-6-4(8(5)11)3-7(14-6)9(12)13/h1-2,7H,3H2,(H,12,13).
What are the key properties of 4,5-dichloro-2,3-dihydro-1-benzofuran-2-carboxylic acid?
4,5-dichloro-2,3-dihydro-1-benzofuran-2-carboxylic acid has a molecular weight of 233.05 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2,3-dihydro-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 165466053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).