2-(4-chlorophenyl)-2-prop-2-ynoxyacetic acid

C11H9ClO3 — CID 23075515

IUPAC2-(4-chlorophenyl)-2-prop-2-ynoxyacetic acid
SMILESC#CCOC(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C11H9ClO3/c1-2-7-15-10(11(13)14)8-3-5-9(12)6-4-8/h1,3-6,10H,7H2,(H,13,14)
InChIKeyUODLIGAEPGYRCI-UHFFFAOYSA-N
MW224.64 g/mol
LogP2.12
Rot. Bonds4

About 2-(4-chlorophenyl)-2-prop-2-ynoxyacetic acid

2-(4-chlorophenyl)-2-prop-2-ynoxyacetic acid (PubChem CID 23075515) has the molecular formula C11H9ClO3 and a molecular weight of 224.64 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-prop-2-ynoxyacetic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-prop-2-ynoxyacetic acid
PubChem CID23075515
Molecular FormulaC11H9ClO3
Molecular Weight224.64 g/mol
Exact Mass224.02
IUPAC Name2-(4-chlorophenyl)-2-prop-2-ynoxyacetic acid
SMILESC#CCOC(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C11H9ClO3/c1-2-7-15-10(11(13)14)8-3-5-9(12)6-4-8/h1,3-6,10H,7H2,(H,13,14)
InChIKeyUODLIGAEPGYRCI-UHFFFAOYSA-N
XLogP2.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.64
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-prop-2-ynoxyacetic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-prop-2-ynoxyacetic acid (CID 23075515) is 2-(4-chlorophenyl)-2-prop-2-ynoxyacetic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-prop-2-ynoxyacetic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-prop-2-ynoxyacetic acid is C#CCOC(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-prop-2-ynoxyacetic acid?
The InChIKey is UODLIGAEPGYRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO3/c1-2-7-15-10(11(13)14)8-3-5-9(12)6-4-8/h1,3-6,10H,7H2,(H,13,14).
What are the key properties of 2-(4-chlorophenyl)-2-prop-2-ynoxyacetic acid?
2-(4-chlorophenyl)-2-prop-2-ynoxyacetic acid has a molecular weight of 224.64 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-prop-2-ynoxyacetic acid is sourced from PubChem (CID 23075515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).