2-[4-chloro-2-[2-(4-methyl-1-oxidopyridin-1-ium-3-yl)ethynyl]phenoxy]acetic acid

C16H12ClNO4 — CID 56594514

IUPAC2-[4-chloro-2-[2-(4-methyl-1-oxidopyridin-1-ium-3-yl)ethynyl]phenoxy]acetic acid
SMILESCc1cc[n+]([O-])cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C16H12ClNO4/c1-11-6-7-18(21)9-13(11)3-2-12-8-14(17)4-5-15(12)22-10-16(19)20/h4-9H,10H2,1H3,(H,19,20)
InChIKeyBFAWAAIREGIELI-UHFFFAOYSA-N
MW317.73 g/mol
LogP2.15
Rot. Bonds3

About 2-[4-chloro-2-[2-(4-methyl-1-oxidopyridin-1-ium-3-yl)ethynyl]phenoxy]acetic acid

2-[4-chloro-2-[2-(4-methyl-1-oxidopyridin-1-ium-3-yl)ethynyl]phenoxy]acetic acid (PubChem CID 56594514) has the molecular formula C16H12ClNO4 and a molecular weight of 317.73 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-(4-methyl-1-oxidopyridin-1-ium-3-yl)ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-(4-methyl-1-oxidopyridin-1-ium-3-yl)ethynyl]phenoxy]acetic acid
PubChem CID56594514
Molecular FormulaC16H12ClNO4
Molecular Weight317.73 g/mol
Exact Mass317.05
IUPAC Name2-[4-chloro-2-[2-(4-methyl-1-oxidopyridin-1-ium-3-yl)ethynyl]phenoxy]acetic acid
SMILESCc1cc[n+]([O-])cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C16H12ClNO4/c1-11-6-7-18(21)9-13(11)3-2-12-8-14(17)4-5-15(12)22-10-16(19)20/h4-9H,10H2,1H3,(H,19,20)
InChIKeyBFAWAAIREGIELI-UHFFFAOYSA-N
XLogP2.15
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Nicofibrate
CID 65778
2-[4-Chloro-2-[2-[5-(dimethylsulfamoyl)-2-methyl-3-pyridinyl]ethynyl]phenoxy]acetic acid
CID 46865091
[4-Chloro-2-({5-[(methylsulfonyl)amino]pyridin-3-yl}ethynyl)phenoxy]acetic acid
CID 46865970
[4-Chloro-2-(pyridin-3-ylethynyl)phenoxy]acetic acid
CID 56594384
[4-Chloro-2-(pyridin-4-ylethynyl)phenoxy]acetic acid
CID 56594385
2-[4-Chloro-2-[2-(2-methyl-3-pyridinyl)ethynyl]phenoxy]acetic acid
CID 56594386
{4-Chloro-2-[(4-methylpyridin-3-yl)ethynyl]phenoxy}acetic acid
CID 56594387
2-[4-Chloro-2-[2-(4-propyl-3-pyridinyl)ethynyl]phenoxy]acetic acid
CID 56594511
2-[4-Chloro-2-[2-[4-(2-methylpropyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid
CID 56594512
{4-Chloro-2-[(4-hexylpyridin-3-yl)ethynyl]phenoxy}acetic acid
CID 56594513
(4-Chloro-2-{[5-(methylsulfonyl)pyridin-3-yl]ethynyl}phenoxy)acetic acid
CID 56595046
2-[4-Chloro-2-[2-[5-(dimethylsulfamoyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid
CID 56595047

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-(4-methyl-1-oxidopyridin-1-ium-3-yl)ethynyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-(4-methyl-1-oxidopyridin-1-ium-3-yl)ethynyl]phenoxy]acetic acid (CID 56594514) is 2-[4-chloro-2-[2-(4-methyl-1-oxidopyridin-1-ium-3-yl)ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-(4-methyl-1-oxidopyridin-1-ium-3-yl)ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-(4-methyl-1-oxidopyridin-1-ium-3-yl)ethynyl]phenoxy]acetic acid is Cc1cc[n+]([O-])cc1C#Cc1cc(Cl)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-chloro-2-[2-(4-methyl-1-oxidopyridin-1-ium-3-yl)ethynyl]phenoxy]acetic acid?
The InChIKey is BFAWAAIREGIELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO4/c1-11-6-7-18(21)9-13(11)3-2-12-8-14(17)4-5-15(12)22-10-16(19)20/h4-9H,10H2,1H3,(H,19,20).
What are the key properties of 2-[4-chloro-2-[2-(4-methyl-1-oxidopyridin-1-ium-3-yl)ethynyl]phenoxy]acetic acid?
2-[4-chloro-2-[2-(4-methyl-1-oxidopyridin-1-ium-3-yl)ethynyl]phenoxy]acetic acid has a molecular weight of 317.73 g/mol, XLogP of 2.15, 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-1-oxidopyridin-1-ium-3-yl)ethynyl]phenoxy]acetic acid is sourced from PubChem (CID 56594514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).