2-[3-[[4-[(3,5-difluorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid

C24H23F2NO4 — CID 139501077

IUPAC2-[3-[[4-[(3,5-difluorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1cccc(NCc2ccc(OCc3cc(F)cc(F)c3)cc2)c1)C(=O)O
InChIInChI=1S/C24H23F2NO4/c1-24(2,23(28)29)31-22-5-3-4-20(13-22)27-14-16-6-8-21(9-7-16)30-15-17-10-18(25)12-19(26)11-17/h3-13,27H,14-15H2,1-2H3,(H,28,29)
InChIKeyWPRSXZXWODQYAZ-UHFFFAOYSA-N
MW427.45 g/mol
LogP5.40
Rot. Bonds9

About 2-[3-[[4-[(3,5-difluorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid

2-[3-[[4-[(3,5-difluorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid (PubChem CID 139501077) has the molecular formula C24H23F2NO4 and a molecular weight of 427.45 g/mol. Its IUPAC name is 2-[3-[[4-[(3,5-difluorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[[4-[(3,5-difluorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid
PubChem CID139501077
Molecular FormulaC24H23F2NO4
Molecular Weight427.45 g/mol
Exact Mass427.16
IUPAC Name2-[3-[[4-[(3,5-difluorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1cccc(NCc2ccc(OCc3cc(F)cc(F)c3)cc2)c1)C(=O)O
InChIInChI=1S/C24H23F2NO4/c1-24(2,23(28)29)31-22-5-3-4-20(13-22)27-14-16-6-8-21(9-7-16)30-15-17-10-18(25)12-19(26)11-17/h3-13,27H,14-15H2,1-2H3,(H,28,29)
InChIKeyWPRSXZXWODQYAZ-UHFFFAOYSA-N
XLogP5.40
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.45
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid
CID 139501208
2-methyl-2-[3-[2-(4-phenylmethoxyphenyl)ethyl]phenoxy]propanoic acid
CID 159395535
3-[[4-[(2,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid
CID 155531862
3-[[4-[(3-carboxyphenoxy)methyl]phenyl]methylamino]benzoic acid
CID 118636142
N-[[4-(2-methylpropoxy)phenyl]methyl]-3-phenylmethoxyaniline
CID 54801275
N-[[4-(2-phenoxyethoxy)phenyl]methyl]-3-phenylmethoxyaniline
CID 54801667
N-[(4-methoxyphenyl)methyl]-3-phenylmethoxyaniline
CID 54801333
N-benzyl-3-phenylmethoxyaniline
CID 54801332
4-[(3,5-difluorophenyl)methoxy]benzoic acid
CID 112694437
N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,2-dimethylpropanamide
CID 37469359
3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid
CID 166909603
4-fluoro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 126204323

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[(3,5-difluorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[[4-[(3,5-difluorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid (CID 139501077) is 2-[3-[[4-[(3,5-difluorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[[4-[(3,5-difluorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[[4-[(3,5-difluorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1cccc(NCc2ccc(OCc3cc(F)cc(F)c3)cc2)c1)C(=O)O.
What is the InChIKey of 2-[3-[[4-[(3,5-difluorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid?
The InChIKey is WPRSXZXWODQYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2NO4/c1-24(2,23(28)29)31-22-5-3-4-20(13-22)27-14-16-6-8-21(9-7-16)30-15-17-10-18(25)12-19(26)11-17/h3-13,27H,14-15H2,1-2H3,(H,28,29).
What are the key properties of 2-[3-[[4-[(3,5-difluorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid?
2-[3-[[4-[(3,5-difluorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid has a molecular weight of 427.45 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[(3,5-difluorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 139501077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).