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

C26H26F3NO3 — CID 129202181

IUPAC2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]-3-methylbutanoic acid
SMILESCc1cc(OC(C(=O)O)C(C)C)c(C)c(N(C)c2cc(-c3cccc(F)c3)ccc2F)c1F
InChIInChI=1S/C26H26F3NO3/c1-14(2)25(26(31)32)33-22-11-15(3)23(29)24(16(22)4)30(5)21-13-18(9-10-20(21)28)17-7-6-8-19(27)12-17/h6-14,25H,1-5H3,(H,31,32)
InChIKeySYOBSGGXZHQUSG-UHFFFAOYSA-N
MW457.49 g/mol
LogP6.64
Rot. Bonds7

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

2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]-3-methylbutanoic acid (PubChem CID 129202181) has the molecular formula C26H26F3NO3 and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]-3-methylbutanoic acid
PubChem CID129202181
Molecular FormulaC26H26F3NO3
Molecular Weight457.49 g/mol
Exact Mass457.19
IUPAC Name2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]-3-methylbutanoic acid
SMILESCc1cc(OC(C(=O)O)C(C)C)c(C)c(N(C)c2cc(-c3cccc(F)c3)ccc2F)c1F
InChIInChI=1S/C26H26F3NO3/c1-14(2)25(26(31)32)33-22-11-15(3)23(29)24(16(22)4)30(5)21-13-18(9-10-20(21)28)17-7-6-8-19(27)12-17/h6-14,25H,1-5H3,(H,31,32)
InChIKeySYOBSGGXZHQUSG-UHFFFAOYSA-N
XLogP6.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]acetic acid
CID 71515990
2-[2-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-4-methylphenoxy]acetic acid
CID 71515837
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-[3-(3-fluorophenyl)phenoxy]propanoic acid
CID 82044897
2,4-difluoro-3-[3-fluoro-5-(3-fluorophenyl)-N,2-dimethylanilino]phenol
CID 89443787
2-(3-chloro-2-fluorophenoxy)-3-methylbutanoic acid
CID 116688461
3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[5-(3-fluorophenyl)-2-methylphenyl]-N-methylaniline
CID 129202166
2-[2-fluoro-5-(3-fluorophenyl)phenyl]-2-hydroxyacetic acid
CID 46312557
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)-5-methoxy-N-methylanilino]phenoxy]acetic acid
CID 89443874
2-fluoro-N-(2-fluorophenyl)-N-methyl-5-phenylaniline
CID 90266693

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]-3-methylbutanoic acid?
The IUPAC name of 2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]-3-methylbutanoic acid (CID 129202181) is 2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]-3-methylbutanoic acid.
What is the SMILES notation for 2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]-3-methylbutanoic acid?
The canonical SMILES for 2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]-3-methylbutanoic acid is Cc1cc(OC(C(=O)O)C(C)C)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]-3-methylbutanoic acid?
The InChIKey is SYOBSGGXZHQUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO3/c1-14(2)25(26(31)32)33-22-11-15(3)23(29)24(16(22)4)30(5)21-13-18(9-10-20(21)28)17-7-6-8-19(27)12-17/h6-14,25H,1-5H3,(H,31,32).
What are the key properties of 2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]-3-methylbutanoic acid?
2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]-3-methylbutanoic acid has a molecular weight of 457.49 g/mol, XLogP of 6.64, 7 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]-3-methylbutanoic acid is sourced from PubChem (CID 129202181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).