3-[3,5-dibromo-4-[[2-fluoro-5-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid

C19H20Br2FNO3 — CID 69013729

IUPAC3-[3,5-dibromo-4-[[2-fluoro-5-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid
SMILESCC(C)Nc1ccc(F)c(COc2c(Br)cc(CCC(=O)O)cc2Br)c1
InChIInChI=1S/C19H20Br2FNO3/c1-11(2)23-14-4-5-17(22)13(9-14)10-26-19-15(20)7-12(8-16(19)21)3-6-18(24)25/h4-5,7-9,11,23H,3,6,10H2,1-2H3,(H,24,25)
InChIKeyVRYDTGASMLUYGJ-UHFFFAOYSA-N
MW489.18 g/mol
LogP5.77
Rot. Bonds8

About 3-[3,5-dibromo-4-[[2-fluoro-5-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid

3-[3,5-dibromo-4-[[2-fluoro-5-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 69013729) has the molecular formula C19H20Br2FNO3 and a molecular weight of 489.18 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[[2-fluoro-5-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[[2-fluoro-5-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid
PubChem CID69013729
Molecular FormulaC19H20Br2FNO3
Molecular Weight489.18 g/mol
Exact Mass486.98
IUPAC Name3-[3,5-dibromo-4-[[2-fluoro-5-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid
SMILESCC(C)Nc1ccc(F)c(COc2c(Br)cc(CCC(=O)O)cc2Br)c1
InChIInChI=1S/C19H20Br2FNO3/c1-11(2)23-14-4-5-17(22)13(9-14)10-26-19-15(20)7-12(8-16(19)21)3-6-18(24)25/h4-5,7-9,11,23H,3,6,10H2,1-2H3,(H,24,25)
InChIKeyVRYDTGASMLUYGJ-UHFFFAOYSA-N
XLogP5.77
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.18
LogP ≤ 55.77
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-[[2-fluoro-5-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[[2-fluoro-5-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid (CID 69013729) is 3-[3,5-dibromo-4-[[2-fluoro-5-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[[2-fluoro-5-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[[2-fluoro-5-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid is CC(C)Nc1ccc(F)c(COc2c(Br)cc(CCC(=O)O)cc2Br)c1.
What is the InChIKey of 3-[3,5-dibromo-4-[[2-fluoro-5-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is VRYDTGASMLUYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Br2FNO3/c1-11(2)23-14-4-5-17(22)13(9-14)10-26-19-15(20)7-12(8-16(19)21)3-6-18(24)25/h4-5,7-9,11,23H,3,6,10H2,1-2H3,(H,24,25).
What are the key properties of 3-[3,5-dibromo-4-[[2-fluoro-5-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid?
3-[3,5-dibromo-4-[[2-fluoro-5-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 489.18 g/mol, XLogP of 5.77, 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-[[2-fluoro-5-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 69013729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).