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

C17H14ClNO2 — CID 54757738

IUPAC3-[4-[2-(2-chloro-3-methyl-4-pyridinyl)ethynyl]phenyl]propanoic acid
SMILESCc1c(C#Cc2ccc(CCC(=O)O)cc2)ccnc1Cl
InChIInChI=1S/C17H14ClNO2/c1-12-15(10-11-19-17(12)18)8-6-13-2-4-14(5-3-13)7-9-16(20)21/h2-5,10-11H,7,9H2,1H3,(H,20,21)
InChIKeyNHZBUMAJMQFDNT-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.46
Rot. Bonds3

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

3-[4-[2-(2-chloro-3-methyl-4-pyridinyl)ethynyl]phenyl]propanoic acid (PubChem CID 54757738) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 3-[4-[2-(2-chloro-3-methyl-4-pyridinyl)ethynyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-chloro-3-methyl-4-pyridinyl)ethynyl]phenyl]propanoic acid
PubChem CID54757738
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Name3-[4-[2-(2-chloro-3-methyl-4-pyridinyl)ethynyl]phenyl]propanoic acid
SMILESCc1c(C#Cc2ccc(CCC(=O)O)cc2)ccnc1Cl
InChIInChI=1S/C17H14ClNO2/c1-12-15(10-11-19-17(12)18)8-6-13-2-4-14(5-3-13)7-9-16(20)21/h2-5,10-11H,7,9H2,1H3,(H,20,21)
InChIKeyNHZBUMAJMQFDNT-UHFFFAOYSA-N
XLogP3.46
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.46
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'}

Analyze 3-[4-[2-(2-chloro-3-methyl-4-pyridinyl)ethynyl]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Isbogrel
CID 5284442
3-Pyridinebutanoic acid
CID 114
3-(4-((2,6-Dichloropyridin-4-yl)ethynyl)phenyl)propanoic Acid
CID 54669771
(Z)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
CID 6537201
3-[4-(Pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride
CID 12882186
2-Methyl-3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride
CID 12882191
CID 12904539
CID 12904539
8-Phenyl-8-pyridin-3-yl-oct-7-enoic acid
CID 13417259
(E)-8-phenyl-8-pyridin-3-yloct-7-enoic acid
CID 13417260
12-Phenyl-12-pyridin-3-yl-dodec-11-enoic acid
CID 13417266
(E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid
CID 13417267
2,2-Dimethyl-7-phenyl-7-pyridin-3-yl-hept-6-enoic acid
CID 13417291

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-chloro-3-methyl-4-pyridinyl)ethynyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(2-chloro-3-methyl-4-pyridinyl)ethynyl]phenyl]propanoic acid (CID 54757738) is 3-[4-[2-(2-chloro-3-methyl-4-pyridinyl)ethynyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(2-chloro-3-methyl-4-pyridinyl)ethynyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(2-chloro-3-methyl-4-pyridinyl)ethynyl]phenyl]propanoic acid is Cc1c(C#Cc2ccc(CCC(=O)O)cc2)ccnc1Cl.
What is the InChIKey of 3-[4-[2-(2-chloro-3-methyl-4-pyridinyl)ethynyl]phenyl]propanoic acid?
The InChIKey is NHZBUMAJMQFDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2/c1-12-15(10-11-19-17(12)18)8-6-13-2-4-14(5-3-13)7-9-16(20)21/h2-5,10-11H,7,9H2,1H3,(H,20,21).
What are the key properties of 3-[4-[2-(2-chloro-3-methyl-4-pyridinyl)ethynyl]phenyl]propanoic acid?
3-[4-[2-(2-chloro-3-methyl-4-pyridinyl)ethynyl]phenyl]propanoic acid has a molecular weight of 299.76 g/mol, XLogP of 3.46, 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-3-methyl-4-pyridinyl)ethynyl]phenyl]propanoic acid is sourced from PubChem (CID 54757738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).