2-[[3,5-dichloro-4-[3-(3-chlorophenyl)-4-hydroxyphenoxy]-2-pyridinyl]amino]acetic acid

C19H13Cl3N2O4 — CID 20732338

IUPAC2-[[3,5-dichloro-4-[3-(3-chlorophenyl)-4-hydroxyphenoxy]-2-pyridinyl]amino]acetic acid
SMILESO=C(O)CNc1ncc(Cl)c(Oc2ccc(O)c(-c3cccc(Cl)c3)c2)c1Cl
InChIInChI=1S/C19H13Cl3N2O4/c20-11-3-1-2-10(6-11)13-7-12(4-5-15(13)25)28-18-14(21)8-23-19(17(18)22)24-9-16(26)27/h1-8,25H,9H2,(H,23,24)(H,26,27)
InChIKeyVOSHTFSTXAYOFI-UHFFFAOYSA-N
MW439.68 g/mol
LogP5.70
Rot. Bonds6

About 2-[[3,5-dichloro-4-[3-(3-chlorophenyl)-4-hydroxyphenoxy]-2-pyridinyl]amino]acetic acid

2-[[3,5-dichloro-4-[3-(3-chlorophenyl)-4-hydroxyphenoxy]-2-pyridinyl]amino]acetic acid (PubChem CID 20732338) has the molecular formula C19H13Cl3N2O4 and a molecular weight of 439.68 g/mol. Its IUPAC name is 2-[[3,5-dichloro-4-[3-(3-chlorophenyl)-4-hydroxyphenoxy]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3,5-dichloro-4-[3-(3-chlorophenyl)-4-hydroxyphenoxy]-2-pyridinyl]amino]acetic acid
PubChem CID20732338
Molecular FormulaC19H13Cl3N2O4
Molecular Weight439.68 g/mol
Exact Mass437.99
IUPAC Name2-[[3,5-dichloro-4-[3-(3-chlorophenyl)-4-hydroxyphenoxy]-2-pyridinyl]amino]acetic acid
SMILESO=C(O)CNc1ncc(Cl)c(Oc2ccc(O)c(-c3cccc(Cl)c3)c2)c1Cl
InChIInChI=1S/C19H13Cl3N2O4/c20-11-3-1-2-10(6-11)13-7-12(4-5-15(13)25)28-18-14(21)8-23-19(17(18)22)24-9-16(26)27/h1-8,25H,9H2,(H,23,24)(H,26,27)
InChIKeyVOSHTFSTXAYOFI-UHFFFAOYSA-N
XLogP5.70
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.68
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dichloro-4-[3-(3-chlorophenyl)-4-hydroxyphenoxy]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[3,5-dichloro-4-[3-(3-chlorophenyl)-4-hydroxyphenoxy]-2-pyridinyl]amino]acetic acid (CID 20732338) is 2-[[3,5-dichloro-4-[3-(3-chlorophenyl)-4-hydroxyphenoxy]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[3,5-dichloro-4-[3-(3-chlorophenyl)-4-hydroxyphenoxy]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[3,5-dichloro-4-[3-(3-chlorophenyl)-4-hydroxyphenoxy]-2-pyridinyl]amino]acetic acid is O=C(O)CNc1ncc(Cl)c(Oc2ccc(O)c(-c3cccc(Cl)c3)c2)c1Cl.
What is the InChIKey of 2-[[3,5-dichloro-4-[3-(3-chlorophenyl)-4-hydroxyphenoxy]-2-pyridinyl]amino]acetic acid?
The InChIKey is VOSHTFSTXAYOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3N2O4/c20-11-3-1-2-10(6-11)13-7-12(4-5-15(13)25)28-18-14(21)8-23-19(17(18)22)24-9-16(26)27/h1-8,25H,9H2,(H,23,24)(H,26,27).
What are the key properties of 2-[[3,5-dichloro-4-[3-(3-chlorophenyl)-4-hydroxyphenoxy]-2-pyridinyl]amino]acetic acid?
2-[[3,5-dichloro-4-[3-(3-chlorophenyl)-4-hydroxyphenoxy]-2-pyridinyl]amino]acetic acid has a molecular weight of 439.68 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dichloro-4-[3-(3-chlorophenyl)-4-hydroxyphenoxy]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 20732338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).