3-(7-chloro-1-benzofuran-5-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C15H13ClO4 — CID 123170952

IUPAC3-(7-chloro-1-benzofuran-5-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)c1cc(Cl)c2occc2c1
InChIInChI=1S/C15H13ClO4/c1-15(2)10(11(15)14(18)19)12(17)8-5-7-3-4-20-13(7)9(16)6-8/h3-6,10-11H,1-2H3,(H,18,19)
InChIKeyYAIWNZQUYNCRLT-UHFFFAOYSA-N
MW292.72 g/mol
LogP3.63
Rot. Bonds3

About 3-(7-chloro-1-benzofuran-5-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid

3-(7-chloro-1-benzofuran-5-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 123170952) has the molecular formula C15H13ClO4 and a molecular weight of 292.72 g/mol. Its IUPAC name is 3-(7-chloro-1-benzofuran-5-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-(7-chloro-1-benzofuran-5-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID123170952
Molecular FormulaC15H13ClO4
Molecular Weight292.72 g/mol
Exact Mass292.05
IUPAC Name3-(7-chloro-1-benzofuran-5-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)c1cc(Cl)c2occc2c1
InChIInChI=1S/C15H13ClO4/c1-15(2)10(11(15)14(18)19)12(17)8-5-7-3-4-20-13(7)9(16)6-8/h3-6,10-11H,1-2H3,(H,18,19)
InChIKeyYAIWNZQUYNCRLT-UHFFFAOYSA-N
XLogP3.63
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-1-benzofuran-5-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-(7-chloro-1-benzofuran-5-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 123170952) is 3-(7-chloro-1-benzofuran-5-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-(7-chloro-1-benzofuran-5-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-(7-chloro-1-benzofuran-5-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(=O)c1cc(Cl)c2occc2c1.
What is the InChIKey of 3-(7-chloro-1-benzofuran-5-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is YAIWNZQUYNCRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO4/c1-15(2)10(11(15)14(18)19)12(17)8-5-7-3-4-20-13(7)9(16)6-8/h3-6,10-11H,1-2H3,(H,18,19).
What are the key properties of 3-(7-chloro-1-benzofuran-5-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
3-(7-chloro-1-benzofuran-5-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 292.72 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-1-benzofuran-5-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 123170952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).