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

C21H16F3NO4 — CID 89443598

IUPAC2-[2,4-difluoro-3-[[5-(3-fluorophenyl)-2-hydroxyphenyl]methylamino]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(F)c(NCc2cc(-c3cccc(F)c3)ccc2O)c1F
InChIInChI=1S/C21H16F3NO4/c22-15-3-1-2-12(9-15)13-4-6-17(26)14(8-13)10-25-21-16(23)5-7-18(20(21)24)29-11-19(27)28/h1-9,25-26H,10-11H2,(H,27,28)
InChIKeyOTPSRJSSABFALD-UHFFFAOYSA-N
MW403.36 g/mol
LogP4.55
Rot. Bonds7

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

2-[2,4-difluoro-3-[[5-(3-fluorophenyl)-2-hydroxyphenyl]methylamino]phenoxy]acetic acid (PubChem CID 89443598) has the molecular formula C21H16F3NO4 and a molecular weight of 403.36 g/mol. Its IUPAC name is 2-[2,4-difluoro-3-[[5-(3-fluorophenyl)-2-hydroxyphenyl]methylamino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,4-difluoro-3-[[5-(3-fluorophenyl)-2-hydroxyphenyl]methylamino]phenoxy]acetic acid
PubChem CID89443598
Molecular FormulaC21H16F3NO4
Molecular Weight403.36 g/mol
Exact Mass403.10
IUPAC Name2-[2,4-difluoro-3-[[5-(3-fluorophenyl)-2-hydroxyphenyl]methylamino]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(F)c(NCc2cc(-c3cccc(F)c3)ccc2O)c1F
InChIInChI=1S/C21H16F3NO4/c22-15-3-1-2-12(9-15)13-4-6-17(26)14(8-13)10-25-21-16(23)5-7-18(20(21)24)29-11-19(27)28/h1-9,25-26H,10-11H2,(H,27,28)
InChIKeyOTPSRJSSABFALD-UHFFFAOYSA-N
XLogP4.55
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[2-chloro-5-(3-fluorophenyl)phenyl]methylamino]-2,4-difluorophenoxy]acetic acid
CID 89443417
2-[2,4-difluoro-3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]ethylamino]phenoxy]acetic acid
CID 89437098
2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-6-methylphenyl]methylamino]phenoxy]acetic acid;2-[2,4-difluoro-3-[(2-fluoro-5-phenylphenyl)methylamino]phenoxy]acetic acid
CID 89444021
2-[2,4-difluoro-3-[5-(3-fluorophenyl)-2-hydroxy-N-methylanilino]phenoxy]acetic acid
CID 89443599
ethyl 2-[2,4-difluoro-3-[[3-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate
CID 89444317
ethyl 2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-5-methoxyphenyl]methylamino]phenoxy]acetate
CID 89443553
ethyl 2-[2-chloro-4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate
CID 89444345
2-[2-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-4-methylphenoxy]acetic acid
CID 71515837
2-[3-[[2-fluoro-5-(3-fluorophenyl)-3-methylphenyl]methylamino]phenoxy]acetic acid
CID 89444032
2-[2,4-difluoro-3-[2-[3-(3-fluorophenyl)-5-methylphenyl]ethyl]phenoxy]acetic acid
CID 159799247
4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]-2,5-dimethylphenol
CID 89445129
2-[2-ethyl-4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]phenoxy]acetic acid
CID 89444161

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-difluoro-3-[[5-(3-fluorophenyl)-2-hydroxyphenyl]methylamino]phenoxy]acetic acid?
The IUPAC name of 2-[2,4-difluoro-3-[[5-(3-fluorophenyl)-2-hydroxyphenyl]methylamino]phenoxy]acetic acid (CID 89443598) is 2-[2,4-difluoro-3-[[5-(3-fluorophenyl)-2-hydroxyphenyl]methylamino]phenoxy]acetic acid.
What is the SMILES notation for 2-[2,4-difluoro-3-[[5-(3-fluorophenyl)-2-hydroxyphenyl]methylamino]phenoxy]acetic acid?
The canonical SMILES for 2-[2,4-difluoro-3-[[5-(3-fluorophenyl)-2-hydroxyphenyl]methylamino]phenoxy]acetic acid is O=C(O)COc1ccc(F)c(NCc2cc(-c3cccc(F)c3)ccc2O)c1F.
What is the InChIKey of 2-[2,4-difluoro-3-[[5-(3-fluorophenyl)-2-hydroxyphenyl]methylamino]phenoxy]acetic acid?
The InChIKey is OTPSRJSSABFALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO4/c22-15-3-1-2-12(9-15)13-4-6-17(26)14(8-13)10-25-21-16(23)5-7-18(20(21)24)29-11-19(27)28/h1-9,25-26H,10-11H2,(H,27,28).
What are the key properties of 2-[2,4-difluoro-3-[[5-(3-fluorophenyl)-2-hydroxyphenyl]methylamino]phenoxy]acetic acid?
2-[2,4-difluoro-3-[[5-(3-fluorophenyl)-2-hydroxyphenyl]methylamino]phenoxy]acetic acid has a molecular weight of 403.36 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-difluoro-3-[[5-(3-fluorophenyl)-2-hydroxyphenyl]methylamino]phenoxy]acetic acid is sourced from PubChem (CID 89443598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).