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

C19H16ClNO2 — CID 54757739

IUPAC3-[4-[2-(2-chloro-3-prop-2-enyl-4-pyridinyl)ethynyl]phenyl]propanoic acid
SMILESC=CCc1c(C#Cc2ccc(CCC(=O)O)cc2)ccnc1Cl
InChIInChI=1S/C19H16ClNO2/c1-2-3-17-16(12-13-21-19(17)20)10-8-14-4-6-15(7-5-14)9-11-18(22)23/h2,4-7,12-13H,1,3,9,11H2,(H,22,23)
InChIKeyJFVRKDBXQCMSTP-UHFFFAOYSA-N
MW325.80 g/mol
LogP3.88
Rot. Bonds5

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

3-[4-[2-(2-chloro-3-prop-2-enyl-4-pyridinyl)ethynyl]phenyl]propanoic acid (PubChem CID 54757739) has the molecular formula C19H16ClNO2 and a molecular weight of 325.80 g/mol. Its IUPAC name is 3-[4-[2-(2-chloro-3-prop-2-enyl-4-pyridinyl)ethynyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-chloro-3-prop-2-enyl-4-pyridinyl)ethynyl]phenyl]propanoic acid
PubChem CID54757739
Molecular FormulaC19H16ClNO2
Molecular Weight325.80 g/mol
Exact Mass325.09
IUPAC Name3-[4-[2-(2-chloro-3-prop-2-enyl-4-pyridinyl)ethynyl]phenyl]propanoic acid
SMILESC=CCc1c(C#Cc2ccc(CCC(=O)O)cc2)ccnc1Cl
InChIInChI=1S/C19H16ClNO2/c1-2-3-17-16(12-13-21-19(17)20)10-8-14-4-6-15(7-5-14)9-11-18(22)23/h2,4-7,12-13H,1,3,9,11H2,(H,22,23)
InChIKeyJFVRKDBXQCMSTP-UHFFFAOYSA-N
XLogP3.88
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-3-prop-2-enyl-4-pyridinyl)ethynyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(2-chloro-3-prop-2-enyl-4-pyridinyl)ethynyl]phenyl]propanoic acid (CID 54757739) is 3-[4-[2-(2-chloro-3-prop-2-enyl-4-pyridinyl)ethynyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(2-chloro-3-prop-2-enyl-4-pyridinyl)ethynyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(2-chloro-3-prop-2-enyl-4-pyridinyl)ethynyl]phenyl]propanoic acid is C=CCc1c(C#Cc2ccc(CCC(=O)O)cc2)ccnc1Cl.
What is the InChIKey of 3-[4-[2-(2-chloro-3-prop-2-enyl-4-pyridinyl)ethynyl]phenyl]propanoic acid?
The InChIKey is JFVRKDBXQCMSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO2/c1-2-3-17-16(12-13-21-19(17)20)10-8-14-4-6-15(7-5-14)9-11-18(22)23/h2,4-7,12-13H,1,3,9,11H2,(H,22,23).
What are the key properties of 3-[4-[2-(2-chloro-3-prop-2-enyl-4-pyridinyl)ethynyl]phenyl]propanoic acid?
3-[4-[2-(2-chloro-3-prop-2-enyl-4-pyridinyl)ethynyl]phenyl]propanoic acid has a molecular weight of 325.80 g/mol, XLogP of 3.88, 5 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-prop-2-enyl-4-pyridinyl)ethynyl]phenyl]propanoic acid is sourced from PubChem (CID 54757739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).