3-[4-[2-(2,6-dichloro-4-pyridinyl)ethynyl]phenyl]propanoic acid

C16H11Cl2NO2 — CID 54669771

IUPAC3-[4-[2-(2,6-dichloro-4-pyridinyl)ethynyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C#Cc2cc(Cl)nc(Cl)c2)cc1
InChIInChI=1S/C16H11Cl2NO2/c17-14-9-13(10-15(18)19-14)6-5-11-1-3-12(4-2-11)7-8-16(20)21/h1-4,9-10H,7-8H2,(H,20,21)
InChIKeyGCWBKYDSSJIRNJ-UHFFFAOYSA-N
MW320.18 g/mol
LogP3.81
Rot. Bonds3

About 3-[4-[2-(2,6-dichloro-4-pyridinyl)ethynyl]phenyl]propanoic acid

3-[4-[2-(2,6-dichloro-4-pyridinyl)ethynyl]phenyl]propanoic acid (PubChem CID 54669771) has the molecular formula C16H11Cl2NO2 and a molecular weight of 320.18 g/mol. Its IUPAC name is 3-[4-[2-(2,6-dichloro-4-pyridinyl)ethynyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(2,6-dichloro-4-pyridinyl)ethynyl]phenyl]propanoic acid
PubChem CID54669771
Molecular FormulaC16H11Cl2NO2
Molecular Weight320.18 g/mol
Exact Mass319.02
IUPAC Name3-[4-[2-(2,6-dichloro-4-pyridinyl)ethynyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C#Cc2cc(Cl)nc(Cl)c2)cc1
InChIInChI=1S/C16H11Cl2NO2/c17-14-9-13(10-15(18)19-14)6-5-11-1-3-12(4-2-11)7-8-16(20)21/h1-4,9-10H,7-8H2,(H,20,21)
InChIKeyGCWBKYDSSJIRNJ-UHFFFAOYSA-N
XLogP3.81
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,6-dichloro-4-pyridinyl)ethynyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(2,6-dichloro-4-pyridinyl)ethynyl]phenyl]propanoic acid (CID 54669771) is 3-[4-[2-(2,6-dichloro-4-pyridinyl)ethynyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(2,6-dichloro-4-pyridinyl)ethynyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(2,6-dichloro-4-pyridinyl)ethynyl]phenyl]propanoic acid is O=C(O)CCc1ccc(C#Cc2cc(Cl)nc(Cl)c2)cc1.
What is the InChIKey of 3-[4-[2-(2,6-dichloro-4-pyridinyl)ethynyl]phenyl]propanoic acid?
The InChIKey is GCWBKYDSSJIRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO2/c17-14-9-13(10-15(18)19-14)6-5-11-1-3-12(4-2-11)7-8-16(20)21/h1-4,9-10H,7-8H2,(H,20,21).
What are the key properties of 3-[4-[2-(2,6-dichloro-4-pyridinyl)ethynyl]phenyl]propanoic acid?
3-[4-[2-(2,6-dichloro-4-pyridinyl)ethynyl]phenyl]propanoic acid has a molecular weight of 320.18 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,6-dichloro-4-pyridinyl)ethynyl]phenyl]propanoic acid is sourced from PubChem (CID 54669771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).