2-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]acetic acid

C11H9ClO3 — CID 169485391

IUPAC2-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C#CCO)cc1Cl
InChIInChI=1S/C11H9ClO3/c12-10-6-8(2-1-5-13)3-4-9(10)7-11(14)15/h3-4,6,13H,5,7H2,(H,14,15)
InChIKeyPCOVJYNPCXSSBP-UHFFFAOYSA-N
MW224.64 g/mol
LogP1.31
Rot. Bonds2

About 2-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]acetic acid

2-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]acetic acid (PubChem CID 169485391) has the molecular formula C11H9ClO3 and a molecular weight of 224.64 g/mol. Its IUPAC name is 2-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]acetic acid
PubChem CID169485391
Molecular FormulaC11H9ClO3
Molecular Weight224.64 g/mol
Exact Mass224.02
IUPAC Name2-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C#CCO)cc1Cl
InChIInChI=1S/C11H9ClO3/c12-10-6-8(2-1-5-13)3-4-9(10)7-11(14)15/h3-4,6,13H,5,7H2,(H,14,15)
InChIKeyPCOVJYNPCXSSBP-UHFFFAOYSA-N
XLogP1.31
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.64
LogP ≤ 51.31
H-Bond Donors ≤ 52
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-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]acetic acid?
The IUPAC name of 2-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]acetic acid (CID 169485391) is 2-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]acetic acid is O=C(O)Cc1ccc(C#CCO)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]acetic acid?
The InChIKey is PCOVJYNPCXSSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO3/c12-10-6-8(2-1-5-13)3-4-9(10)7-11(14)15/h3-4,6,13H,5,7H2,(H,14,15).
What are the key properties of 2-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]acetic acid?
2-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]acetic acid has a molecular weight of 224.64 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]acetic acid is sourced from PubChem (CID 169485391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).