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

C23H18ClNO2 — CID 54757829

IUPAC3-[4-[2-(3-benzyl-2-chloro-4-pyridinyl)ethynyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C#Cc2ccnc(Cl)c2Cc2ccccc2)cc1
InChIInChI=1S/C23H18ClNO2/c24-23-21(16-19-4-2-1-3-5-19)20(14-15-25-23)12-10-17-6-8-18(9-7-17)11-13-22(26)27/h1-9,14-15H,11,13,16H2,(H,26,27)
InChIKeyKLPGEXLWBNHHIB-UHFFFAOYSA-N
MW375.86 g/mol
LogP4.74
Rot. Bonds5

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

3-[4-[2-(3-benzyl-2-chloro-4-pyridinyl)ethynyl]phenyl]propanoic acid (PubChem CID 54757829) has the molecular formula C23H18ClNO2 and a molecular weight of 375.86 g/mol. Its IUPAC name is 3-[4-[2-(3-benzyl-2-chloro-4-pyridinyl)ethynyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(3-benzyl-2-chloro-4-pyridinyl)ethynyl]phenyl]propanoic acid
PubChem CID54757829
Molecular FormulaC23H18ClNO2
Molecular Weight375.86 g/mol
Exact Mass375.10
IUPAC Name3-[4-[2-(3-benzyl-2-chloro-4-pyridinyl)ethynyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C#Cc2ccnc(Cl)c2Cc2ccccc2)cc1
InChIInChI=1S/C23H18ClNO2/c24-23-21(16-19-4-2-1-3-5-19)20(14-15-25-23)12-10-17-6-8-18(9-7-17)11-13-22(26)27/h1-9,14-15H,11,13,16H2,(H,26,27)
InChIKeyKLPGEXLWBNHHIB-UHFFFAOYSA-N
XLogP4.74
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 54.74
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-(3-benzyl-2-chloro-4-pyridinyl)ethynyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(3-benzyl-2-chloro-4-pyridinyl)ethynyl]phenyl]propanoic acid (CID 54757829) is 3-[4-[2-(3-benzyl-2-chloro-4-pyridinyl)ethynyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(3-benzyl-2-chloro-4-pyridinyl)ethynyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(3-benzyl-2-chloro-4-pyridinyl)ethynyl]phenyl]propanoic acid is O=C(O)CCc1ccc(C#Cc2ccnc(Cl)c2Cc2ccccc2)cc1.
What is the InChIKey of 3-[4-[2-(3-benzyl-2-chloro-4-pyridinyl)ethynyl]phenyl]propanoic acid?
The InChIKey is KLPGEXLWBNHHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO2/c24-23-21(16-19-4-2-1-3-5-19)20(14-15-25-23)12-10-17-6-8-18(9-7-17)11-13-22(26)27/h1-9,14-15H,11,13,16H2,(H,26,27).
What are the key properties of 3-[4-[2-(3-benzyl-2-chloro-4-pyridinyl)ethynyl]phenyl]propanoic acid?
3-[4-[2-(3-benzyl-2-chloro-4-pyridinyl)ethynyl]phenyl]propanoic acid has a molecular weight of 375.86 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-benzyl-2-chloro-4-pyridinyl)ethynyl]phenyl]propanoic acid is sourced from PubChem (CID 54757829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).