2-[3,5-dichloro-4-[(4-hydroxy-3-phenylphenyl)methyl]-2-methylphenoxy]acetic acid

C22H18Cl2O4 — CID 169189011

IUPAC2-[3,5-dichloro-4-[(4-hydroxy-3-phenylphenyl)methyl]-2-methylphenoxy]acetic acid
SMILESCc1c(OCC(=O)O)cc(Cl)c(Cc2ccc(O)c(-c3ccccc3)c2)c1Cl
InChIInChI=1S/C22H18Cl2O4/c1-13-20(28-12-21(26)27)11-18(23)17(22(13)24)10-14-7-8-19(25)16(9-14)15-5-3-2-4-6-15/h2-9,11,25H,10,12H2,1H3,(H,26,27)
InChIKeyRBVGLMYMTYOOTI-UHFFFAOYSA-N
MW417.29 g/mol
LogP5.73
Rot. Bonds6

About 2-[3,5-dichloro-4-[(4-hydroxy-3-phenylphenyl)methyl]-2-methylphenoxy]acetic acid

2-[3,5-dichloro-4-[(4-hydroxy-3-phenylphenyl)methyl]-2-methylphenoxy]acetic acid (PubChem CID 169189011) has the molecular formula C22H18Cl2O4 and a molecular weight of 417.29 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(4-hydroxy-3-phenylphenyl)methyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(4-hydroxy-3-phenylphenyl)methyl]-2-methylphenoxy]acetic acid
PubChem CID169189011
Molecular FormulaC22H18Cl2O4
Molecular Weight417.29 g/mol
Exact Mass416.06
IUPAC Name2-[3,5-dichloro-4-[(4-hydroxy-3-phenylphenyl)methyl]-2-methylphenoxy]acetic acid
SMILESCc1c(OCC(=O)O)cc(Cl)c(Cc2ccc(O)c(-c3ccccc3)c2)c1Cl
InChIInChI=1S/C22H18Cl2O4/c1-13-20(28-12-21(26)27)11-18(23)17(22(13)24)10-14-7-8-19(25)16(9-14)15-5-3-2-4-6-15/h2-9,11,25H,10,12H2,1H3,(H,26,27)
InChIKeyRBVGLMYMTYOOTI-UHFFFAOYSA-N
XLogP5.73
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 ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3,5-dichloro-4-[(4-hydroxy-3-phenylphenyl)methyl]-2-methylphenoxy]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-[(4-hydroxy-3-phenylphenyl)methyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[(4-hydroxy-3-phenylphenyl)methyl]-2-methylphenoxy]acetic acid (CID 169189011) is 2-[3,5-dichloro-4-[(4-hydroxy-3-phenylphenyl)methyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[(4-hydroxy-3-phenylphenyl)methyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[(4-hydroxy-3-phenylphenyl)methyl]-2-methylphenoxy]acetic acid is Cc1c(OCC(=O)O)cc(Cl)c(Cc2ccc(O)c(-c3ccccc3)c2)c1Cl.
What is the InChIKey of 2-[3,5-dichloro-4-[(4-hydroxy-3-phenylphenyl)methyl]-2-methylphenoxy]acetic acid?
The InChIKey is RBVGLMYMTYOOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2O4/c1-13-20(28-12-21(26)27)11-18(23)17(22(13)24)10-14-7-8-19(25)16(9-14)15-5-3-2-4-6-15/h2-9,11,25H,10,12H2,1H3,(H,26,27).
What are the key properties of 2-[3,5-dichloro-4-[(4-hydroxy-3-phenylphenyl)methyl]-2-methylphenoxy]acetic acid?
2-[3,5-dichloro-4-[(4-hydroxy-3-phenylphenyl)methyl]-2-methylphenoxy]acetic acid has a molecular weight of 417.29 g/mol, XLogP of 5.73, 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-[(4-hydroxy-3-phenylphenyl)methyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 169189011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).