3-(7-chloro-1-benzofuran-2-yl)-3-methylbutanoic acid

C13H13ClO3 — CID 114735357

IUPAC3-(7-chloro-1-benzofuran-2-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cc2cccc(Cl)c2o1
InChIInChI=1S/C13H13ClO3/c1-13(2,7-11(15)16)10-6-8-4-3-5-9(14)12(8)17-10/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyCCMNTXFUMJFGBZ-UHFFFAOYSA-N
MW252.70 g/mol
LogP3.84
Rot. Bonds3

About 3-(7-chloro-1-benzofuran-2-yl)-3-methylbutanoic acid

3-(7-chloro-1-benzofuran-2-yl)-3-methylbutanoic acid (PubChem CID 114735357) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is 3-(7-chloro-1-benzofuran-2-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(7-chloro-1-benzofuran-2-yl)-3-methylbutanoic acid
PubChem CID114735357
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Name3-(7-chloro-1-benzofuran-2-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cc2cccc(Cl)c2o1
InChIInChI=1S/C13H13ClO3/c1-13(2,7-11(15)16)10-6-8-4-3-5-9(14)12(8)17-10/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyCCMNTXFUMJFGBZ-UHFFFAOYSA-N
XLogP3.84
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-1-benzofuran-2-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(7-chloro-1-benzofuran-2-yl)-3-methylbutanoic acid (CID 114735357) is 3-(7-chloro-1-benzofuran-2-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(7-chloro-1-benzofuran-2-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(7-chloro-1-benzofuran-2-yl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1cc2cccc(Cl)c2o1.
What is the InChIKey of 3-(7-chloro-1-benzofuran-2-yl)-3-methylbutanoic acid?
The InChIKey is CCMNTXFUMJFGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3/c1-13(2,7-11(15)16)10-6-8-4-3-5-9(14)12(8)17-10/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of 3-(7-chloro-1-benzofuran-2-yl)-3-methylbutanoic acid?
3-(7-chloro-1-benzofuran-2-yl)-3-methylbutanoic acid has a molecular weight of 252.70 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-1-benzofuran-2-yl)-3-methylbutanoic acid is sourced from PubChem (CID 114735357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).