ethyl 2-[2-chloro-4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate

C23H19ClF3NO3 — CID 89444345

IUPACethyl 2-[2-chloro-4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(F)c(NCc2cc(-c3cccc(F)c3)ccc2F)c1Cl
InChIInChI=1S/C23H19ClF3NO3/c1-2-30-21(29)13-31-20-9-8-19(27)23(22(20)24)28-12-16-10-15(6-7-18(16)26)14-4-3-5-17(25)11-14/h3-11,28H,2,12-13H2,1H3
InChIKeyGURRDJOTYCJYHG-UHFFFAOYSA-N
MW449.86 g/mol
LogP5.98
Rot. Bonds8

About ethyl 2-[2-chloro-4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate

ethyl 2-[2-chloro-4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate (PubChem CID 89444345) has the molecular formula C23H19ClF3NO3 and a molecular weight of 449.86 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate
PubChem CID89444345
Molecular FormulaC23H19ClF3NO3
Molecular Weight449.86 g/mol
Exact Mass449.10
IUPAC Nameethyl 2-[2-chloro-4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(F)c(NCc2cc(-c3cccc(F)c3)ccc2F)c1Cl
InChIInChI=1S/C23H19ClF3NO3/c1-2-30-21(29)13-31-20-9-8-19(27)23(22(20)24)28-12-16-10-15(6-7-18(16)26)14-4-3-5-17(25)11-14/h3-11,28H,2,12-13H2,1H3
InChIKeyGURRDJOTYCJYHG-UHFFFAOYSA-N
XLogP5.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.86
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2,4-difluoro-3-[[3-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate
CID 89444317
ethyl 2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-5-methoxyphenyl]methylamino]phenoxy]acetate
CID 89443553
2-[3-[[2-chloro-5-(3-fluorophenyl)phenyl]methylamino]-2,4-difluorophenoxy]acetic acid
CID 89443417
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
ethyl 2-[4-chloro-2-(3-fluorobenzoyl)phenoxy]acetate
CID 58962617
2-[2,4-difluoro-3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]ethylamino]phenoxy]acetic acid
CID 89437098
4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]-2,5-dimethylphenol
CID 89445129
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
propan-2-yl 2-[2,4-difluoro-3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]ethyl]-5-methylphenoxy]acetate
CID 147670995
ethyl 2-[4-(4-hydroxyphenyl)-2-[(4-phenylphenyl)methyl]phenoxy]acetate
CID 73333943

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-chloro-4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate (CID 89444345) is ethyl 2-[2-chloro-4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-chloro-4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-chloro-4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate is CCOC(=O)COc1ccc(F)c(NCc2cc(-c3cccc(F)c3)ccc2F)c1Cl.
What is the InChIKey of ethyl 2-[2-chloro-4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate?
The InChIKey is GURRDJOTYCJYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3NO3/c1-2-30-21(29)13-31-20-9-8-19(27)23(22(20)24)28-12-16-10-15(6-7-18(16)26)14-4-3-5-17(25)11-14/h3-11,28H,2,12-13H2,1H3.
What are the key properties of ethyl 2-[2-chloro-4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate?
ethyl 2-[2-chloro-4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate has a molecular weight of 449.86 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate is sourced from PubChem (CID 89444345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).