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

C25H25FO5 — CID 122193736

IUPAC2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenoxy]acetic acid
SMILESCCOc1cc(C)c(-c2cccc(COc3ccc(OCC(=O)O)c(F)c3)c2)c(C)c1
InChIInChI=1S/C25H25FO5/c1-4-29-21-10-16(2)25(17(3)11-21)19-7-5-6-18(12-19)14-30-20-8-9-23(22(26)13-20)31-15-24(27)28/h5-13H,4,14-15H2,1-3H3,(H,27,28)
InChIKeyVHCQHSPPDMHXHP-UHFFFAOYSA-N
MW424.47 g/mol
LogP5.55
Rot. Bonds9

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

2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenoxy]acetic acid (PubChem CID 122193736) has the molecular formula C25H25FO5 and a molecular weight of 424.47 g/mol. Its IUPAC name is 2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenoxy]acetic acid
PubChem CID122193736
Molecular FormulaC25H25FO5
Molecular Weight424.47 g/mol
Exact Mass424.17
IUPAC Name2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenoxy]acetic acid
SMILESCCOc1cc(C)c(-c2cccc(COc3ccc(OCC(=O)O)c(F)c3)c2)c(C)c1
InChIInChI=1S/C25H25FO5/c1-4-29-21-10-16(2)25(17(3)11-21)19-7-5-6-18(12-19)14-30-20-8-9-23(22(26)13-20)31-15-24(27)28/h5-13H,4,14-15H2,1-3H3,(H,27,28)
InChIKeyVHCQHSPPDMHXHP-UHFFFAOYSA-N
XLogP5.55
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.47
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenoxy]acetic acid?
The IUPAC name of 2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenoxy]acetic acid (CID 122193736) is 2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenoxy]acetic acid?
The canonical SMILES for 2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenoxy]acetic acid is CCOc1cc(C)c(-c2cccc(COc3ccc(OCC(=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-fluorophenoxy]acetic acid?
The InChIKey is VHCQHSPPDMHXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FO5/c1-4-29-21-10-16(2)25(17(3)11-21)19-7-5-6-18(12-19)14-30-20-8-9-23(22(26)13-20)31-15-24(27)28/h5-13H,4,14-15H2,1-3H3,(H,27,28).
What are the key properties of 2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenoxy]acetic acid?
2-[4-[[3-(4-ethoxy-2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenoxy]acetic acid has a molecular weight of 424.47 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 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-fluorophenoxy]acetic acid is sourced from PubChem (CID 122193736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).