ethyl 2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-5-methoxyphenyl]methylamino]phenoxy]acetate

C24H21F4NO4 — CID 89443553

IUPACethyl 2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-5-methoxyphenyl]methylamino]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(F)c(NCc2cc(OC)cc(-c3cccc(F)c3)c2F)c1F
InChIInChI=1S/C24H21F4NO4/c1-3-32-21(30)13-33-20-8-7-19(26)24(23(20)28)29-12-15-10-17(31-2)11-18(22(15)27)14-5-4-6-16(25)9-14/h4-11,29H,3,12-13H2,1-2H3
InChIKeyLFIQXBMEGHMALK-UHFFFAOYSA-N
MW463.43 g/mol
LogP5.47
Rot. Bonds9

About ethyl 2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-5-methoxyphenyl]methylamino]phenoxy]acetate

ethyl 2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-5-methoxyphenyl]methylamino]phenoxy]acetate (PubChem CID 89443553) has the molecular formula C24H21F4NO4 and a molecular weight of 463.43 g/mol. Its IUPAC name is ethyl 2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-5-methoxyphenyl]methylamino]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-5-methoxyphenyl]methylamino]phenoxy]acetate
PubChem CID89443553
Molecular FormulaC24H21F4NO4
Molecular Weight463.43 g/mol
Exact Mass463.14
IUPAC Nameethyl 2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-5-methoxyphenyl]methylamino]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(F)c(NCc2cc(OC)cc(-c3cccc(F)c3)c2F)c1F
InChIInChI=1S/C24H21F4NO4/c1-3-32-21(30)13-33-20-8-7-19(26)24(23(20)28)29-12-15-10-17(31-2)11-18(22(15)27)14-5-4-6-16(25)9-14/h4-11,29H,3,12-13H2,1-2H3
InChIKeyLFIQXBMEGHMALK-UHFFFAOYSA-N
XLogP5.47
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.43
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2,4-difluoro-3-[[3-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate
CID 89444317
ethyl 2-[2-chloro-4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate
CID 89444345
2-[2,4-difluoro-3-[[5-(3-fluorophenyl)-2-hydroxyphenyl]methylamino]phenoxy]acetic acid
CID 89443598
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-[3-[[2-chloro-5-(3-fluorophenyl)phenyl]methylamino]-2,4-difluorophenoxy]acetic acid
CID 89443417
2-[2,4-difluoro-3-[2-fluoro-3-(3-fluorophenyl)-5-methoxy-N-methylanilino]phenoxy]acetic acid
CID 89443874
3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methyl]aniline
CID 129202212
2-[2,4-difluoro-3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]ethylamino]phenoxy]acetic acid
CID 89437098
ethyl 2-[4-chloro-2-(3-fluorobenzoyl)phenoxy]acetate
CID 58962617
3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[3-(3-fluorophenyl)-5-methoxyphenyl]methyl]aniline
CID 129202252
2-[2-(3-fluorophenyl)-4-methoxyphenyl]acetamide
CID 153365013
ethyl 2-(3-amino-2-fluorophenoxy)acetate
CID 141351730

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-5-methoxyphenyl]methylamino]phenoxy]acetate?
The IUPAC name of ethyl 2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-5-methoxyphenyl]methylamino]phenoxy]acetate (CID 89443553) is ethyl 2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-5-methoxyphenyl]methylamino]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-5-methoxyphenyl]methylamino]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-5-methoxyphenyl]methylamino]phenoxy]acetate is CCOC(=O)COc1ccc(F)c(NCc2cc(OC)cc(-c3cccc(F)c3)c2F)c1F.
What is the InChIKey of ethyl 2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-5-methoxyphenyl]methylamino]phenoxy]acetate?
The InChIKey is LFIQXBMEGHMALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4NO4/c1-3-32-21(30)13-33-20-8-7-19(26)24(23(20)28)29-12-15-10-17(31-2)11-18(22(15)27)14-5-4-6-16(25)9-14/h4-11,29H,3,12-13H2,1-2H3.
What are the key properties of ethyl 2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-5-methoxyphenyl]methylamino]phenoxy]acetate?
ethyl 2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-5-methoxyphenyl]methylamino]phenoxy]acetate has a molecular weight of 463.43 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-5-methoxyphenyl]methylamino]phenoxy]acetate is sourced from PubChem (CID 89443553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).