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

C21H13Cl3F2O4 — CID 169189036

IUPAC2-[3,5-dichloro-4-[[3-(3-chloro-4,5-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)c(Cc2ccc(O)c(-c3cc(F)c(F)c(Cl)c3)c2)c(Cl)c1
InChIInChI=1S/C21H13Cl3F2O4/c22-15-7-12(30-9-20(28)29)8-16(23)14(15)4-10-1-2-19(27)13(3-10)11-5-17(24)21(26)18(25)6-11/h1-3,5-8,27H,4,9H2,(H,28,29)
InChIKeyFNHMCJTUGBGTKD-UHFFFAOYSA-N
MW473.69 g/mol
LogP6.35
Rot. Bonds6

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

2-[3,5-dichloro-4-[[3-(3-chloro-4,5-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid (PubChem CID 169189036) has the molecular formula C21H13Cl3F2O4 and a molecular weight of 473.69 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[3-(3-chloro-4,5-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[3-(3-chloro-4,5-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
PubChem CID169189036
Molecular FormulaC21H13Cl3F2O4
Molecular Weight473.69 g/mol
Exact Mass471.98
IUPAC Name2-[3,5-dichloro-4-[[3-(3-chloro-4,5-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)c(Cc2ccc(O)c(-c3cc(F)c(F)c(Cl)c3)c2)c(Cl)c1
InChIInChI=1S/C21H13Cl3F2O4/c22-15-7-12(30-9-20(28)29)8-16(23)14(15)4-10-1-2-19(27)13(3-10)11-5-17(24)21(26)18(25)6-11/h1-3,5-8,27H,4,9H2,(H,28,29)
InChIKeyFNHMCJTUGBGTKD-UHFFFAOYSA-N
XLogP6.35
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.69
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[3,5-dichloro-4-[[3-(3-chloro-4,5-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[3-(3-chloro-4,5-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[[3-(3-chloro-4,5-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid (CID 169189036) is 2-[3,5-dichloro-4-[[3-(3-chloro-4,5-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[[3-(3-chloro-4,5-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[[3-(3-chloro-4,5-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid is O=C(O)COc1cc(Cl)c(Cc2ccc(O)c(-c3cc(F)c(F)c(Cl)c3)c2)c(Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[[3-(3-chloro-4,5-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
The InChIKey is FNHMCJTUGBGTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl3F2O4/c22-15-7-12(30-9-20(28)29)8-16(23)14(15)4-10-1-2-19(27)13(3-10)11-5-17(24)21(26)18(25)6-11/h1-3,5-8,27H,4,9H2,(H,28,29).
What are the key properties of 2-[3,5-dichloro-4-[[3-(3-chloro-4,5-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
2-[3,5-dichloro-4-[[3-(3-chloro-4,5-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid has a molecular weight of 473.69 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[3-(3-chloro-4,5-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 169189036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).