5-[4-[4-(3,4-difluorophenoxy)phenoxy]butylamino]pentanoic acid

C21H25F2NO4 — CID 142263963

IUPAC5-[4-[4-(3,4-difluorophenoxy)phenoxy]butylamino]pentanoic acid
SMILESO=C(O)CCCCNCCCCOc1ccc(Oc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C21H25F2NO4/c22-19-11-10-18(15-20(19)23)28-17-8-6-16(7-9-17)27-14-4-3-13-24-12-2-1-5-21(25)26/h6-11,15,24H,1-5,12-14H2,(H,25,26)
InChIKeyDKZMXCZKFXKCSA-UHFFFAOYSA-N
MW393.43 g/mol
LogP4.76
Rot. Bonds13

About 5-[4-[4-(3,4-difluorophenoxy)phenoxy]butylamino]pentanoic acid

5-[4-[4-(3,4-difluorophenoxy)phenoxy]butylamino]pentanoic acid (PubChem CID 142263963) has the molecular formula C21H25F2NO4 and a molecular weight of 393.43 g/mol. Its IUPAC name is 5-[4-[4-(3,4-difluorophenoxy)phenoxy]butylamino]pentanoic acid.

Molecular Properties

Compound Name5-[4-[4-(3,4-difluorophenoxy)phenoxy]butylamino]pentanoic acid
PubChem CID142263963
Molecular FormulaC21H25F2NO4
Molecular Weight393.43 g/mol
Exact Mass393.18
IUPAC Name5-[4-[4-(3,4-difluorophenoxy)phenoxy]butylamino]pentanoic acid
SMILESO=C(O)CCCCNCCCCOc1ccc(Oc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C21H25F2NO4/c22-19-11-10-18(15-20(19)23)28-17-8-6-16(7-9-17)27-14-4-3-13-24-12-2-1-5-21(25)26/h6-11,15,24H,1-5,12-14H2,(H,25,26)
InChIKeyDKZMXCZKFXKCSA-UHFFFAOYSA-N
XLogP4.76
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(3,4-difluorophenoxy)phenoxy]butylamino]pentanoic acid?
The IUPAC name of 5-[4-[4-(3,4-difluorophenoxy)phenoxy]butylamino]pentanoic acid (CID 142263963) is 5-[4-[4-(3,4-difluorophenoxy)phenoxy]butylamino]pentanoic acid.
What is the SMILES notation for 5-[4-[4-(3,4-difluorophenoxy)phenoxy]butylamino]pentanoic acid?
The canonical SMILES for 5-[4-[4-(3,4-difluorophenoxy)phenoxy]butylamino]pentanoic acid is O=C(O)CCCCNCCCCOc1ccc(Oc2ccc(F)c(F)c2)cc1.
What is the InChIKey of 5-[4-[4-(3,4-difluorophenoxy)phenoxy]butylamino]pentanoic acid?
The InChIKey is DKZMXCZKFXKCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2NO4/c22-19-11-10-18(15-20(19)23)28-17-8-6-16(7-9-17)27-14-4-3-13-24-12-2-1-5-21(25)26/h6-11,15,24H,1-5,12-14H2,(H,25,26).
What are the key properties of 5-[4-[4-(3,4-difluorophenoxy)phenoxy]butylamino]pentanoic acid?
5-[4-[4-(3,4-difluorophenoxy)phenoxy]butylamino]pentanoic acid has a molecular weight of 393.43 g/mol, XLogP of 4.76, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(3,4-difluorophenoxy)phenoxy]butylamino]pentanoic acid is sourced from PubChem (CID 142263963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).