3-[3,5-dibromo-4-[[7-fluoro-2-(2-methylpropyl)-1,3-benzoxazol-6-yl]oxy]phenyl]-2-fluoropropanoic acid

C20H17Br2F2NO4 — CID 87483524

IUPAC3-[3,5-dibromo-4-[[7-fluoro-2-(2-methylpropyl)-1,3-benzoxazol-6-yl]oxy]phenyl]-2-fluoropropanoic acid
SMILESCC(C)Cc1nc2ccc(Oc3c(Br)cc(CC(F)C(=O)O)cc3Br)c(F)c2o1
InChIInChI=1S/C20H17Br2F2NO4/c1-9(2)5-16-25-14-3-4-15(17(24)19(14)29-16)28-18-11(21)6-10(7-12(18)22)8-13(23)20(26)27/h3-4,6-7,9,13H,5,8H2,1-2H3,(H,26,27)
InChIKeyBHLLZJOXPXPVRC-UHFFFAOYSA-N
MW533.16 g/mol
LogP6.45
Rot. Bonds7

About 3-[3,5-dibromo-4-[[7-fluoro-2-(2-methylpropyl)-1,3-benzoxazol-6-yl]oxy]phenyl]-2-fluoropropanoic acid

3-[3,5-dibromo-4-[[7-fluoro-2-(2-methylpropyl)-1,3-benzoxazol-6-yl]oxy]phenyl]-2-fluoropropanoic acid (PubChem CID 87483524) has the molecular formula C20H17Br2F2NO4 and a molecular weight of 533.16 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[[7-fluoro-2-(2-methylpropyl)-1,3-benzoxazol-6-yl]oxy]phenyl]-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[[7-fluoro-2-(2-methylpropyl)-1,3-benzoxazol-6-yl]oxy]phenyl]-2-fluoropropanoic acid
PubChem CID87483524
Molecular FormulaC20H17Br2F2NO4
Molecular Weight533.16 g/mol
Exact Mass530.95
IUPAC Name3-[3,5-dibromo-4-[[7-fluoro-2-(2-methylpropyl)-1,3-benzoxazol-6-yl]oxy]phenyl]-2-fluoropropanoic acid
SMILESCC(C)Cc1nc2ccc(Oc3c(Br)cc(CC(F)C(=O)O)cc3Br)c(F)c2o1
InChIInChI=1S/C20H17Br2F2NO4/c1-9(2)5-16-25-14-3-4-15(17(24)19(14)29-16)28-18-11(21)6-10(7-12(18)22)8-13(23)20(26)27/h3-4,6-7,9,13H,5,8H2,1-2H3,(H,26,27)
InChIKeyBHLLZJOXPXPVRC-UHFFFAOYSA-N
XLogP6.45
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.16
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[[7-fluoro-2-(2-methylpropyl)-1,3-benzoxazol-6-yl]oxy]phenyl]-2-fluoropropanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[[7-fluoro-2-(2-methylpropyl)-1,3-benzoxazol-6-yl]oxy]phenyl]-2-fluoropropanoic acid (CID 87483524) is 3-[3,5-dibromo-4-[[7-fluoro-2-(2-methylpropyl)-1,3-benzoxazol-6-yl]oxy]phenyl]-2-fluoropropanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[[7-fluoro-2-(2-methylpropyl)-1,3-benzoxazol-6-yl]oxy]phenyl]-2-fluoropropanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[[7-fluoro-2-(2-methylpropyl)-1,3-benzoxazol-6-yl]oxy]phenyl]-2-fluoropropanoic acid is CC(C)Cc1nc2ccc(Oc3c(Br)cc(CC(F)C(=O)O)cc3Br)c(F)c2o1.
What is the InChIKey of 3-[3,5-dibromo-4-[[7-fluoro-2-(2-methylpropyl)-1,3-benzoxazol-6-yl]oxy]phenyl]-2-fluoropropanoic acid?
The InChIKey is BHLLZJOXPXPVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Br2F2NO4/c1-9(2)5-16-25-14-3-4-15(17(24)19(14)29-16)28-18-11(21)6-10(7-12(18)22)8-13(23)20(26)27/h3-4,6-7,9,13H,5,8H2,1-2H3,(H,26,27).
What are the key properties of 3-[3,5-dibromo-4-[[7-fluoro-2-(2-methylpropyl)-1,3-benzoxazol-6-yl]oxy]phenyl]-2-fluoropropanoic acid?
3-[3,5-dibromo-4-[[7-fluoro-2-(2-methylpropyl)-1,3-benzoxazol-6-yl]oxy]phenyl]-2-fluoropropanoic acid has a molecular weight of 533.16 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-[[7-fluoro-2-(2-methylpropyl)-1,3-benzoxazol-6-yl]oxy]phenyl]-2-fluoropropanoic acid is sourced from PubChem (CID 87483524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).