ethyl 2-[2,4-difluoro-3-[[3-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate

C23H20F3NO3 — CID 89444317

IUPACethyl 2-[2,4-difluoro-3-[[3-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(F)c(NCc2cccc(-c3cccc(F)c3)c2)c1F
InChIInChI=1S/C23H20F3NO3/c1-2-29-21(28)14-30-20-10-9-19(25)23(22(20)26)27-13-15-5-3-6-16(11-15)17-7-4-8-18(24)12-17/h3-12,27H,2,13-14H2,1H3
InChIKeyLRVSXZGLCRSMTH-UHFFFAOYSA-N
MW415.41 g/mol
LogP5.32
Rot. Bonds8

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

ethyl 2-[2,4-difluoro-3-[[3-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate (PubChem CID 89444317) has the molecular formula C23H20F3NO3 and a molecular weight of 415.41 g/mol. Its IUPAC name is ethyl 2-[2,4-difluoro-3-[[3-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2,4-difluoro-3-[[3-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate
PubChem CID89444317
Molecular FormulaC23H20F3NO3
Molecular Weight415.41 g/mol
Exact Mass415.14
IUPAC Nameethyl 2-[2,4-difluoro-3-[[3-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(F)c(NCc2cccc(-c3cccc(F)c3)c2)c1F
InChIInChI=1S/C23H20F3NO3/c1-2-29-21(28)14-30-20-10-9-19(25)23(22(20)26)27-13-15-5-3-6-16(11-15)17-7-4-8-18(24)12-17/h3-12,27H,2,13-14H2,1H3
InChIKeyLRVSXZGLCRSMTH-UHFFFAOYSA-N
XLogP5.32
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.41
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[2,4-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-[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
ethyl 2-[4-chloro-2-(3-fluorobenzoyl)phenoxy]acetate
CID 58962617
ethyl 2-(3-amino-2-fluorophenoxy)acetate
CID 141351730
2-[2,4-difluoro-3-[2-[3-(3-fluorophenyl)-5-methylphenyl]ethyl]phenoxy]acetic acid
CID 159799247
3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[[3-(3-fluorophenyl)-5-methoxyphenyl]methyl]aniline
CID 129202252
ethyl 2-(2-fluoro-5-propan-2-ylphenoxy)acetate
CID 137495372
ethyl 2-[3-(methylaminomethyl)phenoxy]acetate
CID 60882222

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,4-difluoro-3-[[3-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate?
The IUPAC name of ethyl 2-[2,4-difluoro-3-[[3-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate (CID 89444317) is ethyl 2-[2,4-difluoro-3-[[3-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2,4-difluoro-3-[[3-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2,4-difluoro-3-[[3-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate is CCOC(=O)COc1ccc(F)c(NCc2cccc(-c3cccc(F)c3)c2)c1F.
What is the InChIKey of ethyl 2-[2,4-difluoro-3-[[3-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate?
The InChIKey is LRVSXZGLCRSMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO3/c1-2-29-21(28)14-30-20-10-9-19(25)23(22(20)26)27-13-15-5-3-6-16(11-15)17-7-4-8-18(24)12-17/h3-12,27H,2,13-14H2,1H3.
What are the key properties of ethyl 2-[2,4-difluoro-3-[[3-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate?
ethyl 2-[2,4-difluoro-3-[[3-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate has a molecular weight of 415.41 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,4-difluoro-3-[[3-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate is sourced from PubChem (CID 89444317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).