2-[[3-[4-(2,4-dimethylphenoxy)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid

C26H28FNO4 — CID 22679239

IUPAC2-[[3-[4-(2,4-dimethylphenoxy)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid
SMILESCc1ccc(Oc2ccc(OC(CCN(C)CC(=O)O)c3ccc(F)cc3)cc2)c(C)c1
InChIInChI=1S/C26H28FNO4/c1-18-4-13-24(19(2)16-18)31-22-9-11-23(12-10-22)32-25(14-15-28(3)17-26(29)30)20-5-7-21(27)8-6-20/h4-13,16,25H,14-15,17H2,1-3H3,(H,29,30)
InChIKeyDVESRCPFNIYAHG-UHFFFAOYSA-N
MW437.51 g/mol
LogP5.76
Rot. Bonds10

About 2-[[3-[4-(2,4-dimethylphenoxy)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid

2-[[3-[4-(2,4-dimethylphenoxy)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid (PubChem CID 22679239) has the molecular formula C26H28FNO4 and a molecular weight of 437.51 g/mol. Its IUPAC name is 2-[[3-[4-(2,4-dimethylphenoxy)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[4-(2,4-dimethylphenoxy)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid
PubChem CID22679239
Molecular FormulaC26H28FNO4
Molecular Weight437.51 g/mol
Exact Mass437.20
IUPAC Name2-[[3-[4-(2,4-dimethylphenoxy)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid
SMILESCc1ccc(Oc2ccc(OC(CCN(C)CC(=O)O)c3ccc(F)cc3)cc2)c(C)c1
InChIInChI=1S/C26H28FNO4/c1-18-4-13-24(19(2)16-18)31-22-9-11-23(12-10-22)32-25(14-15-28(3)17-26(29)30)20-5-7-21(27)8-6-20/h4-13,16,25H,14-15,17H2,1-3H3,(H,29,30)
InChIKeyDVESRCPFNIYAHG-UHFFFAOYSA-N
XLogP5.76
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.51
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(4-fluorophenyl)-3-(4-methyl-3-phenoxyphenoxy)propyl]-methylamino]acetic acid
CID 22679241
2-[[3-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid
CID 87965909
2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]amino]acetic acid
CID 22679172
2-[[3-[4-(1,1-difluoroethyl)phenoxy]-3-phenylpropyl]-methylamino]acetic acid
CID 21301133
2-[[3-[4-(1,3-benzodioxol-5-yloxy)phenoxy]-3-(4-chlorophenyl)propyl]-methylamino]acetic acid
CID 22679162
2-[[(3R)-3-(2-methoxyphenoxy)-3-phenylpropyl]-methylamino]acetic acid
CID 101120687
2-[4-(2,4-dimethylphenoxy)phenyl]propanoic acid
CID 82305907
2-(4-fluorophenoxy)-5-methylbenzoic acid
CID 22767862
2-[methyl-[3-phenyl-3-[3-[3-(trifluoromethyl)benzoyl]phenoxy]propyl]amino]acetic acid
CID 18677910
ethyl 2-[methyl-[3-phenyl-3-(4-phenylphenoxy)propyl]amino]acetate
CID 22225835
5-(4-fluorophenyl)-5-(4-methylphenoxy)pentan-1-amine
CID 118530461
2-amino-1-[4-(2,4-dimethylphenoxy)phenyl]ethanol
CID 82044821

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(2,4-dimethylphenoxy)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid?
The IUPAC name of 2-[[3-[4-(2,4-dimethylphenoxy)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid (CID 22679239) is 2-[[3-[4-(2,4-dimethylphenoxy)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[3-[4-(2,4-dimethylphenoxy)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[3-[4-(2,4-dimethylphenoxy)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid is Cc1ccc(Oc2ccc(OC(CCN(C)CC(=O)O)c3ccc(F)cc3)cc2)c(C)c1.
What is the InChIKey of 2-[[3-[4-(2,4-dimethylphenoxy)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid?
The InChIKey is DVESRCPFNIYAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO4/c1-18-4-13-24(19(2)16-18)31-22-9-11-23(12-10-22)32-25(14-15-28(3)17-26(29)30)20-5-7-21(27)8-6-20/h4-13,16,25H,14-15,17H2,1-3H3,(H,29,30).
What are the key properties of 2-[[3-[4-(2,4-dimethylphenoxy)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid?
2-[[3-[4-(2,4-dimethylphenoxy)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid has a molecular weight of 437.51 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(2,4-dimethylphenoxy)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid is sourced from PubChem (CID 22679239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).