2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]acetic acid

C23H20F3NO3 — CID 71515990

IUPAC2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)c(C)c(N(C)c2cc(-c3cccc(F)c3)ccc2F)c1F
InChIInChI=1S/C23H20F3NO3/c1-13-9-20(30-12-21(28)29)14(2)23(22(13)26)27(3)19-11-16(7-8-18(19)25)15-5-4-6-17(24)10-15/h4-11H,12H2,1-3H3,(H,28,29)
InChIKeyBDUIRKSEFVRDMX-UHFFFAOYSA-N
MW415.41 g/mol
LogP5.62
Rot. Bonds6

About 2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]acetic acid

2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]acetic acid (PubChem CID 71515990) has the molecular formula C23H20F3NO3 and a molecular weight of 415.41 g/mol. Its IUPAC name is 2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]acetic acid
PubChem CID71515990
Molecular FormulaC23H20F3NO3
Molecular Weight415.41 g/mol
Exact Mass415.14
IUPAC Name2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)c(C)c(N(C)c2cc(-c3cccc(F)c3)ccc2F)c1F
InChIInChI=1S/C23H20F3NO3/c1-13-9-20(30-12-21(28)29)14(2)23(22(13)26)27(3)19-11-16(7-8-18(19)25)15-5-4-6-17(24)10-15/h4-11H,12H2,1-3H3,(H,28,29)
InChIKeyBDUIRKSEFVRDMX-UHFFFAOYSA-N
XLogP5.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.41
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-4-methylphenoxy]acetic acid
CID 71515837
2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]-3-methylbutanoic acid
CID 129202181
2-[2-ethyl-4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]phenoxy]acetic acid
CID 89444161
2-[2,4-difluoro-3-[5-(3-fluorophenyl)-2-hydroxy-N-methylanilino]phenoxy]acetic acid
CID 89443599
2-[2,4-difluoro-3-[2-fluoro-3-(3-fluorophenyl)-5-methoxy-N-methylanilino]phenoxy]acetic acid
CID 89443874
2-[2,4-difluoro-3-[2-[3-(3-fluorophenyl)-5-methylphenyl]ethyl]phenoxy]acetic acid
CID 159799247
2,4-difluoro-3-[3-fluoro-5-(3-fluorophenyl)-N,2-dimethylanilino]phenol
CID 89443787
2-[2,4-difluoro-3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]ethylamino]phenoxy]acetic acid
CID 89437098
2-[2,4-difluoro-3-[[5-(3-fluorophenyl)-2-hydroxyphenyl]methylamino]phenoxy]acetic acid
CID 89443598
2-[3-[[2-chloro-5-(3-fluorophenyl)phenyl]methylamino]-2,4-difluorophenoxy]acetic acid
CID 89443417
propan-2-yl 2-[2,4-difluoro-3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]ethyl]-5-methylphenoxy]acetate
CID 147670995
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]acetic acid?
The IUPAC name of 2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]acetic acid (CID 71515990) is 2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]acetic acid?
The canonical SMILES for 2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]acetic acid is Cc1cc(OCC(=O)O)c(C)c(N(C)c2cc(-c3cccc(F)c3)ccc2F)c1F.
What is the InChIKey of 2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]acetic acid?
The InChIKey is BDUIRKSEFVRDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO3/c1-13-9-20(30-12-21(28)29)14(2)23(22(13)26)27(3)19-11-16(7-8-18(19)25)15-5-4-6-17(24)10-15/h4-11H,12H2,1-3H3,(H,28,29).
What are the key properties of 2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]acetic acid?
2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]acetic acid has a molecular weight of 415.41 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]acetic acid is sourced from PubChem (CID 71515990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).