2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methoxy]-2-fluoroanilino]acetic acid

C25H26FNO4 — CID 155515698

IUPAC2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methoxy]-2-fluoroanilino]acetic acid
SMILESCCOc1cc(C)c(-c2cccc(COc3ccc(NCC(=O)O)c(F)c3)c2)c(C)c1
InChIInChI=1S/C25H26FNO4/c1-4-30-21-10-16(2)25(17(3)11-21)19-7-5-6-18(12-19)15-31-20-8-9-23(22(26)13-20)27-14-24(28)29/h5-13,27H,4,14-15H2,1-3H3,(H,28,29)
InChIKeyLEGDSBNRMYFRJH-UHFFFAOYSA-N
MW423.48 g/mol
LogP5.58
Rot. Bonds9

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

2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methoxy]-2-fluoroanilino]acetic acid (PubChem CID 155515698) has the molecular formula C25H26FNO4 and a molecular weight of 423.48 g/mol. Its IUPAC name is 2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methoxy]-2-fluoroanilino]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methoxy]-2-fluoroanilino]acetic acid
PubChem CID155515698
Molecular FormulaC25H26FNO4
Molecular Weight423.48 g/mol
Exact Mass423.18
IUPAC Name2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methoxy]-2-fluoroanilino]acetic acid
SMILESCCOc1cc(C)c(-c2cccc(COc3ccc(NCC(=O)O)c(F)c3)c2)c(C)c1
InChIInChI=1S/C25H26FNO4/c1-4-30-21-10-16(2)25(17(3)11-21)19-7-5-6-18(12-19)15-31-20-8-9-23(22(26)13-20)27-14-24(28)29/h5-13,27H,4,14-15H2,1-3H3,(H,28,29)
InChIKeyLEGDSBNRMYFRJH-UHFFFAOYSA-N
XLogP5.58
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 55.58
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methoxy]-2-fluoroanilino]acetic acid?
The IUPAC name of 2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methoxy]-2-fluoroanilino]acetic acid (CID 155515698) is 2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methoxy]-2-fluoroanilino]acetic acid.
What is the SMILES notation for 2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methoxy]-2-fluoroanilino]acetic acid?
The canonical SMILES for 2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methoxy]-2-fluoroanilino]acetic acid is CCOc1cc(C)c(-c2cccc(COc3ccc(NCC(=O)O)c(F)c3)c2)c(C)c1.
What is the InChIKey of 2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methoxy]-2-fluoroanilino]acetic acid?
The InChIKey is LEGDSBNRMYFRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO4/c1-4-30-21-10-16(2)25(17(3)11-21)19-7-5-6-18(12-19)15-31-20-8-9-23(22(26)13-20)27-14-24(28)29/h5-13,27H,4,14-15H2,1-3H3,(H,28,29).
What are the key properties of 2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methoxy]-2-fluoroanilino]acetic acid?
2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methoxy]-2-fluoroanilino]acetic acid has a molecular weight of 423.48 g/mol, XLogP of 5.58, 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]methoxy]-2-fluoroanilino]acetic acid is sourced from PubChem (CID 155515698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).