3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-fluorophenyl]methoxy]phenyl]propanoic acid

C20H20Br2FNO3 — CID 69246060

IUPAC3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-fluorophenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(Br)c(OCc2cc(F)cc(NC3CCC3)c2)c(Br)c1
InChIInChI=1S/C20H20Br2FNO3/c21-17-8-12(4-5-19(25)26)9-18(22)20(17)27-11-13-6-14(23)10-16(7-13)24-15-2-1-3-15/h6-10,15,24H,1-5,11H2,(H,25,26)
InChIKeyWXOFKPFNUDEYDJ-UHFFFAOYSA-N
MW501.19 g/mol
LogP5.91
Rot. Bonds8

About 3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-fluorophenyl]methoxy]phenyl]propanoic acid

3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-fluorophenyl]methoxy]phenyl]propanoic acid (PubChem CID 69246060) has the molecular formula C20H20Br2FNO3 and a molecular weight of 501.19 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-fluorophenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-fluorophenyl]methoxy]phenyl]propanoic acid
PubChem CID69246060
Molecular FormulaC20H20Br2FNO3
Molecular Weight501.19 g/mol
Exact Mass498.98
IUPAC Name3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-fluorophenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(Br)c(OCc2cc(F)cc(NC3CCC3)c2)c(Br)c1
InChIInChI=1S/C20H20Br2FNO3/c21-17-8-12(4-5-19(25)26)9-18(22)20(17)27-11-13-6-14(23)10-16(7-13)24-15-2-1-3-15/h6-10,15,24H,1-5,11H2,(H,25,26)
InChIKeyWXOFKPFNUDEYDJ-UHFFFAOYSA-N
XLogP5.91
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.19
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-fluorophenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-fluorophenyl]methoxy]phenyl]propanoic acid (CID 69246060) is 3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-fluorophenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-fluorophenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-fluorophenyl]methoxy]phenyl]propanoic acid is O=C(O)CCc1cc(Br)c(OCc2cc(F)cc(NC3CCC3)c2)c(Br)c1.
What is the InChIKey of 3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-fluorophenyl]methoxy]phenyl]propanoic acid?
The InChIKey is WXOFKPFNUDEYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br2FNO3/c21-17-8-12(4-5-19(25)26)9-18(22)20(17)27-11-13-6-14(23)10-16(7-13)24-15-2-1-3-15/h6-10,15,24H,1-5,11H2,(H,25,26).
What are the key properties of 3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-fluorophenyl]methoxy]phenyl]propanoic acid?
3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-fluorophenyl]methoxy]phenyl]propanoic acid has a molecular weight of 501.19 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-fluorophenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 69246060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).