2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methylamino]phenoxy]acetic acid

C25H27NO4 — CID 153211729

IUPAC2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methylamino]phenoxy]acetic acid
SMILESCCOc1cc(C)c(-c2cccc(CNc3ccc(OCC(=O)O)cc3)c2)c(C)c1
InChIInChI=1S/C25H27NO4/c1-4-29-23-12-17(2)25(18(3)13-23)20-7-5-6-19(14-20)15-26-21-8-10-22(11-9-21)30-16-24(27)28/h5-14,26H,4,15-16H2,1-3H3,(H,27,28)
InChIKeyWLXUAGIRJMUEEW-UHFFFAOYSA-N
MW405.49 g/mol
LogP5.44
Rot. Bonds9

About 2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methylamino]phenoxy]acetic acid

2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methylamino]phenoxy]acetic acid (PubChem CID 153211729) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is 2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methylamino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methylamino]phenoxy]acetic acid
PubChem CID153211729
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methylamino]phenoxy]acetic acid
SMILESCCOc1cc(C)c(-c2cccc(CNc3ccc(OCC(=O)O)cc3)c2)c(C)c1
InChIInChI=1S/C25H27NO4/c1-4-29-23-12-17(2)25(18(3)13-23)20-7-5-6-19(14-20)15-26-21-8-10-22(11-9-21)30-16-24(27)28/h5-14,26H,4,15-16H2,1-3H3,(H,27,28)
InChIKeyWLXUAGIRJMUEEW-UHFFFAOYSA-N
XLogP5.44
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.49
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[[6-(Diphenylcarbamoyloxymethyl)-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
CID 19082464
3-[4-({[4'-(2-Ethoxyethoxy)-2',6'-dimethylbiphenyl-3-yl]methyl}amino)-2-fluorophenyl]propanoic acid hydrochloride
CID 57413376
2-[4-[2-(3,4-Dimethylphenoxy)propanoylamino]-2-fluorophenoxy]acetic acid
CID 122189737
2-[2-Fluoro-4-[[3-(2-methyl-4-propoxyphenyl)phenyl]methylamino]phenoxy]acetic acid
CID 146695343
2-[4-[[3-[2,6-Dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-fluorophenoxy]acetic acid
CID 146763588
2-[2-Fluoro-4-[[3-(2-methylphenyl)phenyl]methylamino]phenoxy]acetic acid
CID 147146439
2-[4-[[3-(4-Ethoxy-2-methylphenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid
CID 147329931
2-[4-[[3-(2,6-Dimethyl-4-propoxyphenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid
CID 147747458
2-[2-Fluoro-4-[[3-(2-propan-2-ylphenyl)phenyl]methylamino]phenoxy]acetic acid
CID 148173135
TR|A agonist 3
CID 148400248
2-[2-Fluoro-4-[[3-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenoxy]acetic acid
CID 148485044
2-[4-[[3-(4-Ethoxy-2,6-dimethylphenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid
CID 149144496

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methylamino]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methylamino]phenoxy]acetic acid (CID 153211729) is 2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methylamino]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methylamino]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methylamino]phenoxy]acetic acid is CCOc1cc(C)c(-c2cccc(CNc3ccc(OCC(=O)O)cc3)c2)c(C)c1.
What is the InChIKey of 2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methylamino]phenoxy]acetic acid?
The InChIKey is WLXUAGIRJMUEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4/c1-4-29-23-12-17(2)25(18(3)13-23)20-7-5-6-19(14-20)15-26-21-8-10-22(11-9-21)30-16-24(27)28/h5-14,26H,4,15-16H2,1-3H3,(H,27,28).
What are the key properties of 2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methylamino]phenoxy]acetic acid?
2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methylamino]phenoxy]acetic acid has a molecular weight of 405.49 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methylamino]phenoxy]acetic acid is sourced from PubChem (CID 153211729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).