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

C22H17Cl2FO4 — CID 155686142

IUPAC2-[3,5-dichloro-4-[[3-[(3-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)c(Cc2ccc(O)c(Cc3cccc(F)c3)c2)c(Cl)c1
InChIInChI=1S/C22H17Cl2FO4/c23-19-10-17(29-12-22(27)28)11-20(24)18(19)9-14-4-5-21(26)15(7-14)6-13-2-1-3-16(25)8-13/h1-5,7-8,10-11,26H,6,9,12H2,(H,27,28)
InChIKeyRBKTTYPNQAXPHS-UHFFFAOYSA-N
MW435.28 g/mol
LogP5.48
Rot. Bonds7

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

2-[3,5-dichloro-4-[[3-[(3-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid (PubChem CID 155686142) has the molecular formula C22H17Cl2FO4 and a molecular weight of 435.28 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[3-[(3-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[3-[(3-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid
PubChem CID155686142
Molecular FormulaC22H17Cl2FO4
Molecular Weight435.28 g/mol
Exact Mass434.05
IUPAC Name2-[3,5-dichloro-4-[[3-[(3-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)c(Cc2ccc(O)c(Cc3cccc(F)c3)c2)c(Cl)c1
InChIInChI=1S/C22H17Cl2FO4/c23-19-10-17(29-12-22(27)28)11-20(24)18(19)9-14-4-5-21(26)15(7-14)6-13-2-1-3-16(25)8-13/h1-5,7-8,10-11,26H,6,9,12H2,(H,27,28)
InChIKeyRBKTTYPNQAXPHS-UHFFFAOYSA-N
XLogP5.48
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.28
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3,5-dichloro-4-[[3-[(3-fluorophenyl)methyl]-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-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[[3-[(3-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid (CID 155686142) is 2-[3,5-dichloro-4-[[3-[(3-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[[3-[(3-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[[3-[(3-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid is O=C(O)COc1cc(Cl)c(Cc2ccc(O)c(Cc3cccc(F)c3)c2)c(Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[[3-[(3-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
The InChIKey is RBKTTYPNQAXPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2FO4/c23-19-10-17(29-12-22(27)28)11-20(24)18(19)9-14-4-5-21(26)15(7-14)6-13-2-1-3-16(25)8-13/h1-5,7-8,10-11,26H,6,9,12H2,(H,27,28).
What are the key properties of 2-[3,5-dichloro-4-[[3-[(3-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
2-[3,5-dichloro-4-[[3-[(3-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid has a molecular weight of 435.28 g/mol, XLogP of 5.48, 7 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-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 155686142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).