5-[3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]pentanoic acid

C20H21FO5 — CID 139921820

IUPAC5-[3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]pentanoic acid
SMILESO=C(O)CCCCc1cccc(OCc2cc(F)cc3c2OCOC3)c1
InChIInChI=1S/C20H21FO5/c21-17-9-15-11-24-13-26-20(15)16(10-17)12-25-18-6-3-5-14(8-18)4-1-2-7-19(22)23/h3,5-6,8-10H,1-2,4,7,11-13H2,(H,22,23)
InChIKeyPIYYOFRYCGRABV-UHFFFAOYSA-N
MW360.38 g/mol
LogP4.07
Rot. Bonds8

About 5-[3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]pentanoic acid

5-[3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]pentanoic acid (PubChem CID 139921820) has the molecular formula C20H21FO5 and a molecular weight of 360.38 g/mol. Its IUPAC name is 5-[3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]pentanoic acid.

Molecular Properties

Compound Name5-[3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]pentanoic acid
PubChem CID139921820
Molecular FormulaC20H21FO5
Molecular Weight360.38 g/mol
Exact Mass360.14
IUPAC Name5-[3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]pentanoic acid
SMILESO=C(O)CCCCc1cccc(OCc2cc(F)cc3c2OCOC3)c1
InChIInChI=1S/C20H21FO5/c21-17-9-15-11-24-13-26-20(15)16(10-17)12-25-18-6-3-5-14(8-18)4-1-2-7-19(22)23/h3,5-6,8-10H,1-2,4,7,11-13H2,(H,22,23)
InChIKeyPIYYOFRYCGRABV-UHFFFAOYSA-N
XLogP4.07
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]pentanoic acid with MolForge

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Related Compounds

5-[3-(pyridin-2-ylmethoxy)phenyl]pentanoic acid
CID 139922111
4-(8-fluoro-4H-1,3-benzodioxin-6-yl)butanoic acid
CID 83898817
6-[3-(2-phenylethoxy)phenyl]hexanoic acid
CID 139921744
5-[3-(pyridin-3-ylmethoxy)phenyl]pentanoic acid
CID 139922006
6-[3-(isoquinolin-1-ylmethoxy)phenyl]hexanoic acid
CID 139921722
3-[3-[(2-chlorophenyl)methoxy]phenyl]propanoic acid
CID 83952241
(6-fluoro-4H-1,3-benzodioxin-8-yl)methanol
CID 2779909
5-[3-(2-thiophen-3-ylethoxy)phenyl]pentanoic acid
CID 139921995
5-[3-(quinolin-7-ylmethoxy)phenyl]pentanoic acid
CID 139921962
3-[3-[2-(3-fluorophenoxy)ethoxy]phenyl]propanoic acid
CID 142194169
6-(4-phenylmethoxyphenyl)hexanoic acid
CID 138486172
2-[3-(4-phenylbutoxy)phenyl]acetic acid
CID 114332927

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]pentanoic acid?
The IUPAC name of 5-[3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]pentanoic acid (CID 139921820) is 5-[3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]pentanoic acid.
What is the SMILES notation for 5-[3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]pentanoic acid?
The canonical SMILES for 5-[3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]pentanoic acid is O=C(O)CCCCc1cccc(OCc2cc(F)cc3c2OCOC3)c1.
What is the InChIKey of 5-[3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]pentanoic acid?
The InChIKey is PIYYOFRYCGRABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FO5/c21-17-9-15-11-24-13-26-20(15)16(10-17)12-25-18-6-3-5-14(8-18)4-1-2-7-19(22)23/h3,5-6,8-10H,1-2,4,7,11-13H2,(H,22,23).
What are the key properties of 5-[3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]pentanoic acid?
5-[3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]pentanoic acid has a molecular weight of 360.38 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]pentanoic acid is sourced from PubChem (CID 139921820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).