3-[4-[2-(2-chloro-4-pyridinyl)ethynyl]phenyl]propanoic acid

C16H12ClNO2 — CID 44634024

IUPAC3-[4-[2-(2-chloro-4-pyridinyl)ethynyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C#Cc2ccnc(Cl)c2)cc1
InChIInChI=1S/C16H12ClNO2/c17-15-11-14(9-10-18-15)6-5-12-1-3-13(4-2-12)7-8-16(19)20/h1-4,9-11H,7-8H2,(H,19,20)
InChIKeyDSHVYEATTQFIOQ-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.15
Rot. Bonds3

About 3-[4-[2-(2-chloro-4-pyridinyl)ethynyl]phenyl]propanoic acid

3-[4-[2-(2-chloro-4-pyridinyl)ethynyl]phenyl]propanoic acid (PubChem CID 44634024) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 3-[4-[2-(2-chloro-4-pyridinyl)ethynyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-chloro-4-pyridinyl)ethynyl]phenyl]propanoic acid
PubChem CID44634024
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name3-[4-[2-(2-chloro-4-pyridinyl)ethynyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C#Cc2ccnc(Cl)c2)cc1
InChIInChI=1S/C16H12ClNO2/c17-15-11-14(9-10-18-15)6-5-12-1-3-13(4-2-12)7-8-16(19)20/h1-4,9-11H,7-8H2,(H,19,20)
InChIKeyDSHVYEATTQFIOQ-UHFFFAOYSA-N
XLogP3.15
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.15
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-chloro-4-pyridinyl)ethynyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(2-chloro-4-pyridinyl)ethynyl]phenyl]propanoic acid (CID 44634024) is 3-[4-[2-(2-chloro-4-pyridinyl)ethynyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(2-chloro-4-pyridinyl)ethynyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(2-chloro-4-pyridinyl)ethynyl]phenyl]propanoic acid is O=C(O)CCc1ccc(C#Cc2ccnc(Cl)c2)cc1.
What is the InChIKey of 3-[4-[2-(2-chloro-4-pyridinyl)ethynyl]phenyl]propanoic acid?
The InChIKey is DSHVYEATTQFIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c17-15-11-14(9-10-18-15)6-5-12-1-3-13(4-2-12)7-8-16(19)20/h1-4,9-11H,7-8H2,(H,19,20).
What are the key properties of 3-[4-[2-(2-chloro-4-pyridinyl)ethynyl]phenyl]propanoic acid?
3-[4-[2-(2-chloro-4-pyridinyl)ethynyl]phenyl]propanoic acid has a molecular weight of 285.73 g/mol, XLogP of 3.15, 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-chloro-4-pyridinyl)ethynyl]phenyl]propanoic acid is sourced from PubChem (CID 44634024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).