2-[3,5-dichloro-4-[[3-(2-fluoro-4-pyridinyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid

C20H14Cl2FNO4 — CID 169189009

IUPAC2-[3,5-dichloro-4-[[3-(2-fluoro-4-pyridinyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)c(Cc2ccc(O)c(-c3ccnc(F)c3)c2)c(Cl)c1
InChIInChI=1S/C20H14Cl2FNO4/c21-16-8-13(28-10-20(26)27)9-17(22)15(16)6-11-1-2-18(25)14(5-11)12-3-4-24-19(23)7-12/h1-5,7-9,25H,6,10H2,(H,26,27)
InChIKeyYDRIYPWCKAZPJL-UHFFFAOYSA-N
MW422.24 g/mol
LogP4.95
Rot. Bonds6

About 2-[3,5-dichloro-4-[[3-(2-fluoro-4-pyridinyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid

2-[3,5-dichloro-4-[[3-(2-fluoro-4-pyridinyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid (PubChem CID 169189009) has the molecular formula C20H14Cl2FNO4 and a molecular weight of 422.24 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[3-(2-fluoro-4-pyridinyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[3-(2-fluoro-4-pyridinyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
PubChem CID169189009
Molecular FormulaC20H14Cl2FNO4
Molecular Weight422.24 g/mol
Exact Mass421.03
IUPAC Name2-[3,5-dichloro-4-[[3-(2-fluoro-4-pyridinyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)c(Cc2ccc(O)c(-c3ccnc(F)c3)c2)c(Cl)c1
InChIInChI=1S/C20H14Cl2FNO4/c21-16-8-13(28-10-20(26)27)9-17(22)15(16)6-11-1-2-18(25)14(5-11)12-3-4-24-19(23)7-12/h1-5,7-9,25H,6,10H2,(H,26,27)
InChIKeyYDRIYPWCKAZPJL-UHFFFAOYSA-N
XLogP4.95
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.24
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[3-(2-fluoro-4-pyridinyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[[3-(2-fluoro-4-pyridinyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid (CID 169189009) is 2-[3,5-dichloro-4-[[3-(2-fluoro-4-pyridinyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[[3-(2-fluoro-4-pyridinyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[[3-(2-fluoro-4-pyridinyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid is O=C(O)COc1cc(Cl)c(Cc2ccc(O)c(-c3ccnc(F)c3)c2)c(Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[[3-(2-fluoro-4-pyridinyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
The InChIKey is YDRIYPWCKAZPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2FNO4/c21-16-8-13(28-10-20(26)27)9-17(22)15(16)6-11-1-2-18(25)14(5-11)12-3-4-24-19(23)7-12/h1-5,7-9,25H,6,10H2,(H,26,27).
What are the key properties of 2-[3,5-dichloro-4-[[3-(2-fluoro-4-pyridinyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
2-[3,5-dichloro-4-[[3-(2-fluoro-4-pyridinyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid has a molecular weight of 422.24 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[3-(2-fluoro-4-pyridinyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 169189009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).