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

C21H22ClNO3 — CID 56594513

IUPAC2-[4-chloro-2-[2-(4-hexyl-3-pyridinyl)ethynyl]phenoxy]acetic acid
SMILESCCCCCCc1ccncc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C21H22ClNO3/c1-2-3-4-5-6-16-11-12-23-14-18(16)8-7-17-13-19(22)9-10-20(17)26-15-21(24)25/h9-14H,2-6,15H2,1H3,(H,24,25)
InChIKeyUSAZAELHYDZAMM-UHFFFAOYSA-N
MW371.86 g/mol
LogP4.72
Rot. Bonds8

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

2-[4-chloro-2-[2-(4-hexyl-3-pyridinyl)ethynyl]phenoxy]acetic acid (PubChem CID 56594513) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-(4-hexyl-3-pyridinyl)ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-(4-hexyl-3-pyridinyl)ethynyl]phenoxy]acetic acid
PubChem CID56594513
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name2-[4-chloro-2-[2-(4-hexyl-3-pyridinyl)ethynyl]phenoxy]acetic acid
SMILESCCCCCCc1ccncc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C21H22ClNO3/c1-2-3-4-5-6-16-11-12-23-14-18(16)8-7-17-13-19(22)9-10-20(17)26-15-21(24)25/h9-14H,2-6,15H2,1H3,(H,24,25)
InChIKeyUSAZAELHYDZAMM-UHFFFAOYSA-N
XLogP4.72
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hexyl-3-pyridinyl)ethynyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-(4-hexyl-3-pyridinyl)ethynyl]phenoxy]acetic acid (CID 56594513) is 2-[4-chloro-2-[2-(4-hexyl-3-pyridinyl)ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-(4-hexyl-3-pyridinyl)ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-(4-hexyl-3-pyridinyl)ethynyl]phenoxy]acetic acid is CCCCCCc1ccncc1C#Cc1cc(Cl)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-chloro-2-[2-(4-hexyl-3-pyridinyl)ethynyl]phenoxy]acetic acid?
The InChIKey is USAZAELHYDZAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-2-3-4-5-6-16-11-12-23-14-18(16)8-7-17-13-19(22)9-10-20(17)26-15-21(24)25/h9-14H,2-6,15H2,1H3,(H,24,25).
What are the key properties of 2-[4-chloro-2-[2-(4-hexyl-3-pyridinyl)ethynyl]phenoxy]acetic acid?
2-[4-chloro-2-[2-(4-hexyl-3-pyridinyl)ethynyl]phenoxy]acetic acid has a molecular weight of 371.86 g/mol, XLogP of 4.72, 8 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-hexyl-3-pyridinyl)ethynyl]phenoxy]acetic acid is sourced from PubChem (CID 56594513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).