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

C22H17F4NO4 — CID 89443874

IUPAC2-[2,4-difluoro-3-[2-fluoro-3-(3-fluorophenyl)-5-methoxy-N-methylanilino]phenoxy]acetic acid
SMILESCOc1cc(-c2cccc(F)c2)c(F)c(N(C)c2c(F)ccc(OCC(=O)O)c2F)c1
InChIInChI=1S/C22H17F4NO4/c1-27(22-16(24)6-7-18(21(22)26)31-11-19(28)29)17-10-14(30-2)9-15(20(17)25)12-4-3-5-13(23)8-12/h3-10H,11H2,1-2H3,(H,28,29)
InChIKeyMKMVVJXDVCANPD-UHFFFAOYSA-N
MW435.37 g/mol
LogP5.15
Rot. Bonds7

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

2-[2,4-difluoro-3-[2-fluoro-3-(3-fluorophenyl)-5-methoxy-N-methylanilino]phenoxy]acetic acid (PubChem CID 89443874) has the molecular formula C22H17F4NO4 and a molecular weight of 435.37 g/mol. Its IUPAC name is 2-[2,4-difluoro-3-[2-fluoro-3-(3-fluorophenyl)-5-methoxy-N-methylanilino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,4-difluoro-3-[2-fluoro-3-(3-fluorophenyl)-5-methoxy-N-methylanilino]phenoxy]acetic acid
PubChem CID89443874
Molecular FormulaC22H17F4NO4
Molecular Weight435.37 g/mol
Exact Mass435.11
IUPAC Name2-[2,4-difluoro-3-[2-fluoro-3-(3-fluorophenyl)-5-methoxy-N-methylanilino]phenoxy]acetic acid
SMILESCOc1cc(-c2cccc(F)c2)c(F)c(N(C)c2c(F)ccc(OCC(=O)O)c2F)c1
InChIInChI=1S/C22H17F4NO4/c1-27(22-16(24)6-7-18(21(22)26)31-11-19(28)29)17-10-14(30-2)9-15(20(17)25)12-4-3-5-13(23)8-12/h3-10H,11H2,1-2H3,(H,28,29)
InChIKeyMKMVVJXDVCANPD-UHFFFAOYSA-N
XLogP5.15
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.37
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2,4-difluoro-3-[5-(3-fluorophenyl)-2-hydroxy-N-methylanilino]phenoxy]acetic acid
CID 89443599
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-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]acetic acid
CID 71515990
ethyl 2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-5-methoxyphenyl]methylamino]phenoxy]acetate
CID 89443553
2-(2-fluoro-5-methoxyphenoxy)acetic acid
CID 84669223
2-[2,4-difluoro-3-[2-[3-(3-fluorophenyl)-5-methylphenyl]ethyl]phenoxy]acetic acid
CID 159799247
2-[4-[[(3-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid
CID 67528281
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
2-[4-chloro-2-(3-fluoro-5-methoxybenzoyl)phenoxy]acetic acid
CID 58618193

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-difluoro-3-[2-fluoro-3-(3-fluorophenyl)-5-methoxy-N-methylanilino]phenoxy]acetic acid?
The IUPAC name of 2-[2,4-difluoro-3-[2-fluoro-3-(3-fluorophenyl)-5-methoxy-N-methylanilino]phenoxy]acetic acid (CID 89443874) is 2-[2,4-difluoro-3-[2-fluoro-3-(3-fluorophenyl)-5-methoxy-N-methylanilino]phenoxy]acetic acid.
What is the SMILES notation for 2-[2,4-difluoro-3-[2-fluoro-3-(3-fluorophenyl)-5-methoxy-N-methylanilino]phenoxy]acetic acid?
The canonical SMILES for 2-[2,4-difluoro-3-[2-fluoro-3-(3-fluorophenyl)-5-methoxy-N-methylanilino]phenoxy]acetic acid is COc1cc(-c2cccc(F)c2)c(F)c(N(C)c2c(F)ccc(OCC(=O)O)c2F)c1.
What is the InChIKey of 2-[2,4-difluoro-3-[2-fluoro-3-(3-fluorophenyl)-5-methoxy-N-methylanilino]phenoxy]acetic acid?
The InChIKey is MKMVVJXDVCANPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4NO4/c1-27(22-16(24)6-7-18(21(22)26)31-11-19(28)29)17-10-14(30-2)9-15(20(17)25)12-4-3-5-13(23)8-12/h3-10H,11H2,1-2H3,(H,28,29).
What are the key properties of 2-[2,4-difluoro-3-[2-fluoro-3-(3-fluorophenyl)-5-methoxy-N-methylanilino]phenoxy]acetic acid?
2-[2,4-difluoro-3-[2-fluoro-3-(3-fluorophenyl)-5-methoxy-N-methylanilino]phenoxy]acetic acid has a molecular weight of 435.37 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-difluoro-3-[2-fluoro-3-(3-fluorophenyl)-5-methoxy-N-methylanilino]phenoxy]acetic acid is sourced from PubChem (CID 89443874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).