2-[4-[[3-(2,6-dimethyl-4-propoxyphenyl)phenyl]methoxy]-2-fluorophenoxy]acetic acid

C26H27FO5 — CID 122193737

IUPAC2-[4-[[3-(2,6-dimethyl-4-propoxyphenyl)phenyl]methoxy]-2-fluorophenoxy]acetic acid
SMILESCCCOc1cc(C)c(-c2cccc(COc3ccc(OCC(=O)O)c(F)c3)c2)c(C)c1
InChIInChI=1S/C26H27FO5/c1-4-10-30-22-11-17(2)26(18(3)12-22)20-7-5-6-19(13-20)15-31-21-8-9-24(23(27)14-21)32-16-25(28)29/h5-9,11-14H,4,10,15-16H2,1-3H3,(H,28,29)
InChIKeyKMOUZXDTNSERJT-UHFFFAOYSA-N
MW438.50 g/mol
LogP5.94
Rot. Bonds10

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

2-[4-[[3-(2,6-dimethyl-4-propoxyphenyl)phenyl]methoxy]-2-fluorophenoxy]acetic acid (PubChem CID 122193737) has the molecular formula C26H27FO5 and a molecular weight of 438.50 g/mol. Its IUPAC name is 2-[4-[[3-(2,6-dimethyl-4-propoxyphenyl)phenyl]methoxy]-2-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(2,6-dimethyl-4-propoxyphenyl)phenyl]methoxy]-2-fluorophenoxy]acetic acid
PubChem CID122193737
Molecular FormulaC26H27FO5
Molecular Weight438.50 g/mol
Exact Mass438.18
IUPAC Name2-[4-[[3-(2,6-dimethyl-4-propoxyphenyl)phenyl]methoxy]-2-fluorophenoxy]acetic acid
SMILESCCCOc1cc(C)c(-c2cccc(COc3ccc(OCC(=O)O)c(F)c3)c2)c(C)c1
InChIInChI=1S/C26H27FO5/c1-4-10-30-22-11-17(2)26(18(3)12-22)20-7-5-6-19(13-20)15-31-21-8-9-24(23(27)14-21)32-16-25(28)29/h5-9,11-14H,4,10,15-16H2,1-3H3,(H,28,29)
InChIKeyKMOUZXDTNSERJT-UHFFFAOYSA-N
XLogP5.94
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.50
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(2,6-dimethyl-4-propoxyphenyl)phenyl]methoxy]-2-fluorophenoxy]acetic acid?
The IUPAC name of 2-[4-[[3-(2,6-dimethyl-4-propoxyphenyl)phenyl]methoxy]-2-fluorophenoxy]acetic acid (CID 122193737) is 2-[4-[[3-(2,6-dimethyl-4-propoxyphenyl)phenyl]methoxy]-2-fluorophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[3-(2,6-dimethyl-4-propoxyphenyl)phenyl]methoxy]-2-fluorophenoxy]acetic acid?
The canonical SMILES for 2-[4-[[3-(2,6-dimethyl-4-propoxyphenyl)phenyl]methoxy]-2-fluorophenoxy]acetic acid is CCCOc1cc(C)c(-c2cccc(COc3ccc(OCC(=O)O)c(F)c3)c2)c(C)c1.
What is the InChIKey of 2-[4-[[3-(2,6-dimethyl-4-propoxyphenyl)phenyl]methoxy]-2-fluorophenoxy]acetic acid?
The InChIKey is KMOUZXDTNSERJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FO5/c1-4-10-30-22-11-17(2)26(18(3)12-22)20-7-5-6-19(13-20)15-31-21-8-9-24(23(27)14-21)32-16-25(28)29/h5-9,11-14H,4,10,15-16H2,1-3H3,(H,28,29).
What are the key properties of 2-[4-[[3-(2,6-dimethyl-4-propoxyphenyl)phenyl]methoxy]-2-fluorophenoxy]acetic acid?
2-[4-[[3-(2,6-dimethyl-4-propoxyphenyl)phenyl]methoxy]-2-fluorophenoxy]acetic acid has a molecular weight of 438.50 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(2,6-dimethyl-4-propoxyphenyl)phenyl]methoxy]-2-fluorophenoxy]acetic acid is sourced from PubChem (CID 122193737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).