2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-ethylamino]acetic acid

C25H25F2NO4 — CID 58293943

IUPAC2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)Cc1cccc(COc2ccc(-c3cc(F)c(F)cc3OC)cc2)c1
InChIInChI=1S/C25H25F2NO4/c1-3-28(15-25(29)30)14-17-5-4-6-18(11-17)16-32-20-9-7-19(8-10-20)21-12-22(26)23(27)13-24(21)31-2/h4-13H,3,14-16H2,1-2H3,(H,29,30)
InChIKeyVSXIPKWUFFGGHY-UHFFFAOYSA-N
MW441.47 g/mol
LogP5.13
Rot. Bonds10

About 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-ethylamino]acetic acid

2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-ethylamino]acetic acid (PubChem CID 58293943) has the molecular formula C25H25F2NO4 and a molecular weight of 441.47 g/mol. Its IUPAC name is 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-ethylamino]acetic acid
PubChem CID58293943
Molecular FormulaC25H25F2NO4
Molecular Weight441.47 g/mol
Exact Mass441.18
IUPAC Name2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)Cc1cccc(COc2ccc(-c3cc(F)c(F)cc3OC)cc2)c1
InChIInChI=1S/C25H25F2NO4/c1-3-28(15-25(29)30)14-17-5-4-6-18(11-17)16-32-20-9-7-19(8-10-20)21-12-22(26)23(27)13-24(21)31-2/h4-13H,3,14-16H2,1-2H3,(H,29,30)
InChIKeyVSXIPKWUFFGGHY-UHFFFAOYSA-N
XLogP5.13
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.47
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-ethylamino]acetic acid with MolForge

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Related Compounds

Alx 5407
CID 6604909
2-[[3-(4-Fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetic acid
CID 5311283
2-(2''-(((Benzyloxycarbonyl)(ethyl)amino)methyl)-4''-fluoro-6-methoxybiphenyl-3-yl)acetic acid
CID 44158825
ALX 5407 hydrochloride
CID 16078946
{[2-(3-Benzyl-biphenyl-4-yloxy)-ethyl]-methyl-amino}-acetic acid
CID 44444261
2-[2-(2,4-Diphenylphenoxy)ethyl-methylamino]acetic acid
CID 44444262
{[2-(3-Cyclohexylmethyl-biphenyl-4-yloxy)-ethyl]-methyl-amino}-acetic acid
CID 44444264
(2S)-1-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 52933065
{[3-(4',5'-Difluoro-2'-methoxy-biphenyl-4-yloxymethyl)-benzoyl]-methyl-amino}-acetic acid
CID 52933306
2-[[(2R)-1-[4-[(3,5-difluorophenyl)methoxy]phenyl]propan-2-yl]-methylamino]acetic acid
CID 117939786
2-[[(2R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]propan-2-yl]-methylamino]acetic acid
CID 117939793
US9872852, Example 53
CID 117941755

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-ethylamino]acetic acid (CID 58293943) is 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-ethylamino]acetic acid is CCN(CC(=O)O)Cc1cccc(COc2ccc(-c3cc(F)c(F)cc3OC)cc2)c1.
What is the InChIKey of 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-ethylamino]acetic acid?
The InChIKey is VSXIPKWUFFGGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2NO4/c1-3-28(15-25(29)30)14-17-5-4-6-18(11-17)16-32-20-9-7-19(8-10-20)21-12-22(26)23(27)13-24(21)31-2/h4-13H,3,14-16H2,1-2H3,(H,29,30).
What are the key properties of 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-ethylamino]acetic acid?
2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-ethylamino]acetic acid has a molecular weight of 441.47 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-ethylamino]acetic acid is sourced from PubChem (CID 58293943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).