2-[3,5-dichloro-4-[3-(3-ethylphenyl)-4-hydroxyphenoxy]phenyl]acetic acid

C22H18Cl2O4 — CID 23648101

IUPAC2-[3,5-dichloro-4-[3-(3-ethylphenyl)-4-hydroxyphenoxy]phenyl]acetic acid
SMILESCCc1cccc(-c2cc(Oc3c(Cl)cc(CC(=O)O)cc3Cl)ccc2O)c1
InChIInChI=1S/C22H18Cl2O4/c1-2-13-4-3-5-15(8-13)17-12-16(6-7-20(17)25)28-22-18(23)9-14(10-19(22)24)11-21(26)27/h3-10,12,25H,2,11H2,1H3,(H,26,27)
InChIKeyKQFKSVJRLVHACY-UHFFFAOYSA-N
MW417.29 g/mol
LogP6.35
Rot. Bonds6

About 2-[3,5-dichloro-4-[3-(3-ethylphenyl)-4-hydroxyphenoxy]phenyl]acetic acid

2-[3,5-dichloro-4-[3-(3-ethylphenyl)-4-hydroxyphenoxy]phenyl]acetic acid (PubChem CID 23648101) has the molecular formula C22H18Cl2O4 and a molecular weight of 417.29 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[3-(3-ethylphenyl)-4-hydroxyphenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[3-(3-ethylphenyl)-4-hydroxyphenoxy]phenyl]acetic acid
PubChem CID23648101
Molecular FormulaC22H18Cl2O4
Molecular Weight417.29 g/mol
Exact Mass416.06
IUPAC Name2-[3,5-dichloro-4-[3-(3-ethylphenyl)-4-hydroxyphenoxy]phenyl]acetic acid
SMILESCCc1cccc(-c2cc(Oc3c(Cl)cc(CC(=O)O)cc3Cl)ccc2O)c1
InChIInChI=1S/C22H18Cl2O4/c1-2-13-4-3-5-15(8-13)17-12-16(6-7-20(17)25)28-22-18(23)9-14(10-19(22)24)11-21(26)27/h3-10,12,25H,2,11H2,1H3,(H,26,27)
InChIKeyKQFKSVJRLVHACY-UHFFFAOYSA-N
XLogP6.35
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.29
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3,5-dichloro-4-[3-(3-ethylphenyl)-4-hydroxyphenoxy]phenyl]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-ethylphenyl)-4-hydroxyphenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[3-(3-ethylphenyl)-4-hydroxyphenoxy]phenyl]acetic acid (CID 23648101) is 2-[3,5-dichloro-4-[3-(3-ethylphenyl)-4-hydroxyphenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[3-(3-ethylphenyl)-4-hydroxyphenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[3-(3-ethylphenyl)-4-hydroxyphenoxy]phenyl]acetic acid is CCc1cccc(-c2cc(Oc3c(Cl)cc(CC(=O)O)cc3Cl)ccc2O)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[3-(3-ethylphenyl)-4-hydroxyphenoxy]phenyl]acetic acid?
The InChIKey is KQFKSVJRLVHACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2O4/c1-2-13-4-3-5-15(8-13)17-12-16(6-7-20(17)25)28-22-18(23)9-14(10-19(22)24)11-21(26)27/h3-10,12,25H,2,11H2,1H3,(H,26,27).
What are the key properties of 2-[3,5-dichloro-4-[3-(3-ethylphenyl)-4-hydroxyphenoxy]phenyl]acetic acid?
2-[3,5-dichloro-4-[3-(3-ethylphenyl)-4-hydroxyphenoxy]phenyl]acetic acid has a molecular weight of 417.29 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-ethylphenyl)-4-hydroxyphenoxy]phenyl]acetic acid is sourced from PubChem (CID 23648101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).