2-[4-chloro-2-[2-(4-methyl-3-pyridinyl)ethynyl]phenoxy]acetic acid

C16H12ClNO3 — CID 56594387

IUPAC2-[4-chloro-2-[2-(4-methyl-3-pyridinyl)ethynyl]phenoxy]acetic acid
SMILESCc1ccncc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C16H12ClNO3/c1-11-6-7-18-9-13(11)3-2-12-8-14(17)4-5-15(12)21-10-16(19)20/h4-9H,10H2,1H3,(H,19,20)
InChIKeyUAIZSURQTZCTIV-UHFFFAOYSA-N
MW301.73 g/mol
LogP2.91
Rot. Bonds3

About 2-[4-chloro-2-[2-(4-methyl-3-pyridinyl)ethynyl]phenoxy]acetic acid

2-[4-chloro-2-[2-(4-methyl-3-pyridinyl)ethynyl]phenoxy]acetic acid (PubChem CID 56594387) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-(4-methyl-3-pyridinyl)ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-(4-methyl-3-pyridinyl)ethynyl]phenoxy]acetic acid
PubChem CID56594387
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name2-[4-chloro-2-[2-(4-methyl-3-pyridinyl)ethynyl]phenoxy]acetic acid
SMILESCc1ccncc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C16H12ClNO3/c1-11-6-7-18-9-13(11)3-2-12-8-14(17)4-5-15(12)21-10-16(19)20/h4-9H,10H2,1H3,(H,19,20)
InChIKeyUAIZSURQTZCTIV-UHFFFAOYSA-N
XLogP2.91
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-(4-methyl-3-pyridinyl)ethynyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-(4-methyl-3-pyridinyl)ethynyl]phenoxy]acetic acid (CID 56594387) is 2-[4-chloro-2-[2-(4-methyl-3-pyridinyl)ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-(4-methyl-3-pyridinyl)ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-(4-methyl-3-pyridinyl)ethynyl]phenoxy]acetic acid is Cc1ccncc1C#Cc1cc(Cl)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-chloro-2-[2-(4-methyl-3-pyridinyl)ethynyl]phenoxy]acetic acid?
The InChIKey is UAIZSURQTZCTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c1-11-6-7-18-9-13(11)3-2-12-8-14(17)4-5-15(12)21-10-16(19)20/h4-9H,10H2,1H3,(H,19,20).
What are the key properties of 2-[4-chloro-2-[2-(4-methyl-3-pyridinyl)ethynyl]phenoxy]acetic acid?
2-[4-chloro-2-[2-(4-methyl-3-pyridinyl)ethynyl]phenoxy]acetic acid has a molecular weight of 301.73 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[2-(4-methyl-3-pyridinyl)ethynyl]phenoxy]acetic acid is sourced from PubChem (CID 56594387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).