3-[4-[3-(4-chloro-2-phenoxyphenoxy)butoxy]-2-fluorophenyl]propanoic acid

C25H24ClFO5 — CID 69424382

IUPAC3-[4-[3-(4-chloro-2-phenoxyphenoxy)butoxy]-2-fluorophenyl]propanoic acid
SMILESCC(CCOc1ccc(CCC(=O)O)c(F)c1)Oc1ccc(Cl)cc1Oc1ccccc1
InChIInChI=1S/C25H24ClFO5/c1-17(13-14-30-21-10-7-18(22(27)16-21)8-12-25(28)29)31-23-11-9-19(26)15-24(23)32-20-5-3-2-4-6-20/h2-7,9-11,15-17H,8,12-14H2,1H3,(H,28,29)
InChIKeyWXCQOBJBCVSXBR-UHFFFAOYSA-N
MW458.91 g/mol
LogP6.53
Rot. Bonds11

About 3-[4-[3-(4-chloro-2-phenoxyphenoxy)butoxy]-2-fluorophenyl]propanoic acid

3-[4-[3-(4-chloro-2-phenoxyphenoxy)butoxy]-2-fluorophenyl]propanoic acid (PubChem CID 69424382) has the molecular formula C25H24ClFO5 and a molecular weight of 458.91 g/mol. Its IUPAC name is 3-[4-[3-(4-chloro-2-phenoxyphenoxy)butoxy]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(4-chloro-2-phenoxyphenoxy)butoxy]-2-fluorophenyl]propanoic acid
PubChem CID69424382
Molecular FormulaC25H24ClFO5
Molecular Weight458.91 g/mol
Exact Mass458.13
IUPAC Name3-[4-[3-(4-chloro-2-phenoxyphenoxy)butoxy]-2-fluorophenyl]propanoic acid
SMILESCC(CCOc1ccc(CCC(=O)O)c(F)c1)Oc1ccc(Cl)cc1Oc1ccccc1
InChIInChI=1S/C25H24ClFO5/c1-17(13-14-30-21-10-7-18(22(27)16-21)8-12-25(28)29)31-23-11-9-19(26)15-24(23)32-20-5-3-2-4-6-20/h2-7,9-11,15-17H,8,12-14H2,1H3,(H,28,29)
InChIKeyWXCQOBJBCVSXBR-UHFFFAOYSA-N
XLogP6.53
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.91
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-chloro-2-phenoxyphenoxy)butoxy]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[3-(4-chloro-2-phenoxyphenoxy)butoxy]-2-fluorophenyl]propanoic acid (CID 69424382) is 3-[4-[3-(4-chloro-2-phenoxyphenoxy)butoxy]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(4-chloro-2-phenoxyphenoxy)butoxy]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-(4-chloro-2-phenoxyphenoxy)butoxy]-2-fluorophenyl]propanoic acid is CC(CCOc1ccc(CCC(=O)O)c(F)c1)Oc1ccc(Cl)cc1Oc1ccccc1.
What is the InChIKey of 3-[4-[3-(4-chloro-2-phenoxyphenoxy)butoxy]-2-fluorophenyl]propanoic acid?
The InChIKey is WXCQOBJBCVSXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFO5/c1-17(13-14-30-21-10-7-18(22(27)16-21)8-12-25(28)29)31-23-11-9-19(26)15-24(23)32-20-5-3-2-4-6-20/h2-7,9-11,15-17H,8,12-14H2,1H3,(H,28,29).
What are the key properties of 3-[4-[3-(4-chloro-2-phenoxyphenoxy)butoxy]-2-fluorophenyl]propanoic acid?
3-[4-[3-(4-chloro-2-phenoxyphenoxy)butoxy]-2-fluorophenyl]propanoic acid has a molecular weight of 458.91 g/mol, XLogP of 6.53, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-chloro-2-phenoxyphenoxy)butoxy]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 69424382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).