2-but-3-yn-2-yloxy-4-chlorobenzoic acid

C11H9ClO3 — CID 106795143

IUPAC2-but-3-yn-2-yloxy-4-chlorobenzoic acid
SMILESC#CC(C)Oc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C11H9ClO3/c1-3-7(2)15-10-6-8(12)4-5-9(10)11(13)14/h1,4-7H,2H3,(H,13,14)
InChIKeyBMFYQLMWSSYWIW-UHFFFAOYSA-N
MW224.64 g/mol
LogP2.44
Rot. Bonds3

About 2-but-3-yn-2-yloxy-4-chlorobenzoic acid

2-but-3-yn-2-yloxy-4-chlorobenzoic acid (PubChem CID 106795143) has the molecular formula C11H9ClO3 and a molecular weight of 224.64 g/mol. Its IUPAC name is 2-but-3-yn-2-yloxy-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-but-3-yn-2-yloxy-4-chlorobenzoic acid
PubChem CID106795143
Molecular FormulaC11H9ClO3
Molecular Weight224.64 g/mol
Exact Mass224.02
IUPAC Name2-but-3-yn-2-yloxy-4-chlorobenzoic acid
SMILESC#CC(C)Oc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C11H9ClO3/c1-3-7(2)15-10-6-8(12)4-5-9(10)11(13)14/h1,4-7H,2H3,(H,13,14)
InChIKeyBMFYQLMWSSYWIW-UHFFFAOYSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.64
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 61379027
4-but-3-yn-2-yloxypyridine-3-carboxylic acid
CID 106794606
4-chloro-2-methylsulfonyloxybenzoic acid
CID 18977944
1-(4-but-3-yn-2-yloxy-2-chlorophenyl)ethanone
CID 106795011
4-chloro-2-cyclobutyloxybenzoic acid
CID 63082704
4-chloro-2-(2,2-difluoroethoxy)benzoic acid
CID 61379224
5-chloro-2-(2-methylpropanoyl)benzoic acid
CID 154678261
4-chloro-2-cyclohexyloxybenzoic acid
CID 61379499
4-chloro-2-(2,3-dihydroxypropoxy)benzoic acid
CID 82842018
ethyl 4-chloro-2-propan-2-yloxybenzoate
CID 164894970
4-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid
CID 15611931
4-chloro-2-[(4-methyl-1,3-thiazol-2-yl)oxy]benzoic acid
CID 61396038

Frequently Asked Questions

What is the IUPAC name of 2-but-3-yn-2-yloxy-4-chlorobenzoic acid?
The IUPAC name of 2-but-3-yn-2-yloxy-4-chlorobenzoic acid (CID 106795143) is 2-but-3-yn-2-yloxy-4-chlorobenzoic acid.
What is the SMILES notation for 2-but-3-yn-2-yloxy-4-chlorobenzoic acid?
The canonical SMILES for 2-but-3-yn-2-yloxy-4-chlorobenzoic acid is C#CC(C)Oc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 2-but-3-yn-2-yloxy-4-chlorobenzoic acid?
The InChIKey is BMFYQLMWSSYWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO3/c1-3-7(2)15-10-6-8(12)4-5-9(10)11(13)14/h1,4-7H,2H3,(H,13,14).
What are the key properties of 2-but-3-yn-2-yloxy-4-chlorobenzoic acid?
2-but-3-yn-2-yloxy-4-chlorobenzoic acid has a molecular weight of 224.64 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-yn-2-yloxy-4-chlorobenzoic acid is sourced from PubChem (CID 106795143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).