3-chloro-5-(1,3-dihydro-2-benzofuran-5-yl)benzoic acid

C15H11ClO3 — CID 107957695

IUPAC3-chloro-5-(1,3-dihydro-2-benzofuran-5-yl)benzoic acid
SMILESO=C(O)c1cc(Cl)cc(-c2ccc3c(c2)COC3)c1
InChIInChI=1S/C15H11ClO3/c16-14-5-11(4-12(6-14)15(17)18)9-1-2-10-7-19-8-13(10)3-9/h1-6H,7-8H2,(H,17,18)
InChIKeyPYBTZCKKBHNNID-UHFFFAOYSA-N
MW274.70 g/mol
LogP3.74
Rot. Bonds2

About 3-chloro-5-(1,3-dihydro-2-benzofuran-5-yl)benzoic acid

3-chloro-5-(1,3-dihydro-2-benzofuran-5-yl)benzoic acid (PubChem CID 107957695) has the molecular formula C15H11ClO3 and a molecular weight of 274.70 g/mol. Its IUPAC name is 3-chloro-5-(1,3-dihydro-2-benzofuran-5-yl)benzoic acid.

Molecular Properties

Compound Name3-chloro-5-(1,3-dihydro-2-benzofuran-5-yl)benzoic acid
PubChem CID107957695
Molecular FormulaC15H11ClO3
Molecular Weight274.70 g/mol
Exact Mass274.04
IUPAC Name3-chloro-5-(1,3-dihydro-2-benzofuran-5-yl)benzoic acid
SMILESO=C(O)c1cc(Cl)cc(-c2ccc3c(c2)COC3)c1
InChIInChI=1S/C15H11ClO3/c16-14-5-11(4-12(6-14)15(17)18)9-1-2-10-7-19-8-13(10)3-9/h1-6H,7-8H2,(H,17,18)
InChIKeyPYBTZCKKBHNNID-UHFFFAOYSA-N
XLogP3.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.70
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(1,3-dihydro-2-benzofuran-5-yl)benzoic acid?
The IUPAC name of 3-chloro-5-(1,3-dihydro-2-benzofuran-5-yl)benzoic acid (CID 107957695) is 3-chloro-5-(1,3-dihydro-2-benzofuran-5-yl)benzoic acid.
What is the SMILES notation for 3-chloro-5-(1,3-dihydro-2-benzofuran-5-yl)benzoic acid?
The canonical SMILES for 3-chloro-5-(1,3-dihydro-2-benzofuran-5-yl)benzoic acid is O=C(O)c1cc(Cl)cc(-c2ccc3c(c2)COC3)c1.
What is the InChIKey of 3-chloro-5-(1,3-dihydro-2-benzofuran-5-yl)benzoic acid?
The InChIKey is PYBTZCKKBHNNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO3/c16-14-5-11(4-12(6-14)15(17)18)9-1-2-10-7-19-8-13(10)3-9/h1-6H,7-8H2,(H,17,18).
What are the key properties of 3-chloro-5-(1,3-dihydro-2-benzofuran-5-yl)benzoic acid?
3-chloro-5-(1,3-dihydro-2-benzofuran-5-yl)benzoic acid has a molecular weight of 274.70 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(1,3-dihydro-2-benzofuran-5-yl)benzoic acid is sourced from PubChem (CID 107957695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).