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

C18H16ClNO3 — CID 56594511

IUPAC2-[4-chloro-2-[2-(4-propyl-3-pyridinyl)ethynyl]phenoxy]acetic acid
SMILESCCCc1ccncc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C18H16ClNO3/c1-2-3-13-8-9-20-11-15(13)5-4-14-10-16(19)6-7-17(14)23-12-18(21)22/h6-11H,2-3,12H2,1H3,(H,21,22)
InChIKeyUQFPRGCRVZIQJL-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.55
Rot. Bonds5

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

2-[4-chloro-2-[2-(4-propyl-3-pyridinyl)ethynyl]phenoxy]acetic acid (PubChem CID 56594511) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-(4-propyl-3-pyridinyl)ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-(4-propyl-3-pyridinyl)ethynyl]phenoxy]acetic acid
PubChem CID56594511
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name2-[4-chloro-2-[2-(4-propyl-3-pyridinyl)ethynyl]phenoxy]acetic acid
SMILESCCCc1ccncc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C18H16ClNO3/c1-2-3-13-8-9-20-11-15(13)5-4-14-10-16(19)6-7-17(14)23-12-18(21)22/h6-11H,2-3,12H2,1H3,(H,21,22)
InChIKeyUQFPRGCRVZIQJL-UHFFFAOYSA-N
XLogP3.55
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.55
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-propyl-3-pyridinyl)ethynyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-(4-propyl-3-pyridinyl)ethynyl]phenoxy]acetic acid (CID 56594511) is 2-[4-chloro-2-[2-(4-propyl-3-pyridinyl)ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-(4-propyl-3-pyridinyl)ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-(4-propyl-3-pyridinyl)ethynyl]phenoxy]acetic acid is CCCc1ccncc1C#Cc1cc(Cl)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-chloro-2-[2-(4-propyl-3-pyridinyl)ethynyl]phenoxy]acetic acid?
The InChIKey is UQFPRGCRVZIQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-2-3-13-8-9-20-11-15(13)5-4-14-10-16(19)6-7-17(14)23-12-18(21)22/h6-11H,2-3,12H2,1H3,(H,21,22).
What are the key properties of 2-[4-chloro-2-[2-(4-propyl-3-pyridinyl)ethynyl]phenoxy]acetic acid?
2-[4-chloro-2-[2-(4-propyl-3-pyridinyl)ethynyl]phenoxy]acetic acid has a molecular weight of 329.78 g/mol, XLogP of 3.55, 5 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-propyl-3-pyridinyl)ethynyl]phenoxy]acetic acid is sourced from PubChem (CID 56594511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).