2-[3-[[3-(3-fluorophenyl)-5-hydroxyphenyl]methylamino]-2,4-dimethylphenoxy]acetic acid

C23H22FNO4 — CID 89443827

IUPAC2-[3-[[3-(3-fluorophenyl)-5-hydroxyphenyl]methylamino]-2,4-dimethylphenoxy]acetic acid
SMILESCc1ccc(OCC(=O)O)c(C)c1NCc1cc(O)cc(-c2cccc(F)c2)c1
InChIInChI=1S/C23H22FNO4/c1-14-6-7-21(29-13-22(27)28)15(2)23(14)25-12-16-8-18(11-20(26)9-16)17-4-3-5-19(24)10-17/h3-11,25-26H,12-13H2,1-2H3,(H,27,28)
InChIKeyBOBYJCQXWCIRFQ-UHFFFAOYSA-N
MW395.43 g/mol
LogP4.89
Rot. Bonds7

About 2-[3-[[3-(3-fluorophenyl)-5-hydroxyphenyl]methylamino]-2,4-dimethylphenoxy]acetic acid

2-[3-[[3-(3-fluorophenyl)-5-hydroxyphenyl]methylamino]-2,4-dimethylphenoxy]acetic acid (PubChem CID 89443827) has the molecular formula C23H22FNO4 and a molecular weight of 395.43 g/mol. Its IUPAC name is 2-[3-[[3-(3-fluorophenyl)-5-hydroxyphenyl]methylamino]-2,4-dimethylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-(3-fluorophenyl)-5-hydroxyphenyl]methylamino]-2,4-dimethylphenoxy]acetic acid
PubChem CID89443827
Molecular FormulaC23H22FNO4
Molecular Weight395.43 g/mol
Exact Mass395.15
IUPAC Name2-[3-[[3-(3-fluorophenyl)-5-hydroxyphenyl]methylamino]-2,4-dimethylphenoxy]acetic acid
SMILESCc1ccc(OCC(=O)O)c(C)c1NCc1cc(O)cc(-c2cccc(F)c2)c1
InChIInChI=1S/C23H22FNO4/c1-14-6-7-21(29-13-22(27)28)15(2)23(14)25-12-16-8-18(11-20(26)9-16)17-4-3-5-19(24)10-17/h3-11,25-26H,12-13H2,1-2H3,(H,27,28)
InChIKeyBOBYJCQXWCIRFQ-UHFFFAOYSA-N
XLogP4.89
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(3-fluorophenyl)-5-hydroxyphenyl]methylamino]-2,4-dimethylphenoxy]acetic acid?
The IUPAC name of 2-[3-[[3-(3-fluorophenyl)-5-hydroxyphenyl]methylamino]-2,4-dimethylphenoxy]acetic acid (CID 89443827) is 2-[3-[[3-(3-fluorophenyl)-5-hydroxyphenyl]methylamino]-2,4-dimethylphenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[3-(3-fluorophenyl)-5-hydroxyphenyl]methylamino]-2,4-dimethylphenoxy]acetic acid?
The canonical SMILES for 2-[3-[[3-(3-fluorophenyl)-5-hydroxyphenyl]methylamino]-2,4-dimethylphenoxy]acetic acid is Cc1ccc(OCC(=O)O)c(C)c1NCc1cc(O)cc(-c2cccc(F)c2)c1.
What is the InChIKey of 2-[3-[[3-(3-fluorophenyl)-5-hydroxyphenyl]methylamino]-2,4-dimethylphenoxy]acetic acid?
The InChIKey is BOBYJCQXWCIRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO4/c1-14-6-7-21(29-13-22(27)28)15(2)23(14)25-12-16-8-18(11-20(26)9-16)17-4-3-5-19(24)10-17/h3-11,25-26H,12-13H2,1-2H3,(H,27,28).
What are the key properties of 2-[3-[[3-(3-fluorophenyl)-5-hydroxyphenyl]methylamino]-2,4-dimethylphenoxy]acetic acid?
2-[3-[[3-(3-fluorophenyl)-5-hydroxyphenyl]methylamino]-2,4-dimethylphenoxy]acetic acid has a molecular weight of 395.43 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(3-fluorophenyl)-5-hydroxyphenyl]methylamino]-2,4-dimethylphenoxy]acetic acid is sourced from PubChem (CID 89443827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).