3-[3,5-dichloro-4-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]oxy]phenyl]-2-fluoropropanoic acid

C20H19Cl2FN2O3 — CID 57435265

IUPAC3-[3,5-dichloro-4-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]oxy]phenyl]-2-fluoropropanoic acid
SMILESCC(C)Cc1nc2ccc(Oc3c(Cl)cc(CC(F)C(=O)O)cc3Cl)cc2[nH]1
InChIInChI=1S/C20H19Cl2FN2O3/c1-10(2)5-18-24-16-4-3-12(9-17(16)25-18)28-19-13(21)6-11(7-14(19)22)8-15(23)20(26)27/h3-4,6-7,9-10,15H,5,8H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyLBYCNGPSWGUYHJ-UHFFFAOYSA-N
MW425.29 g/mol
LogP5.83
Rot. Bonds7

About 3-[3,5-dichloro-4-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]oxy]phenyl]-2-fluoropropanoic acid

3-[3,5-dichloro-4-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]oxy]phenyl]-2-fluoropropanoic acid (PubChem CID 57435265) has the molecular formula C20H19Cl2FN2O3 and a molecular weight of 425.29 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]oxy]phenyl]-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-[3,5-dichloro-4-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]oxy]phenyl]-2-fluoropropanoic acid
PubChem CID57435265
Molecular FormulaC20H19Cl2FN2O3
Molecular Weight425.29 g/mol
Exact Mass424.08
IUPAC Name3-[3,5-dichloro-4-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]oxy]phenyl]-2-fluoropropanoic acid
SMILESCC(C)Cc1nc2ccc(Oc3c(Cl)cc(CC(F)C(=O)O)cc3Cl)cc2[nH]1
InChIInChI=1S/C20H19Cl2FN2O3/c1-10(2)5-18-24-16-4-3-12(9-17(16)25-18)28-19-13(21)6-11(7-14(19)22)8-15(23)20(26)27/h3-4,6-7,9-10,15H,5,8H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyLBYCNGPSWGUYHJ-UHFFFAOYSA-N
XLogP5.83
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.29
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 19086705
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CID 19086707
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CID 19086708
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CID 19086729
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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-4-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]oxy]phenyl]-2-fluoropropanoic acid?
The IUPAC name of 3-[3,5-dichloro-4-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]oxy]phenyl]-2-fluoropropanoic acid (CID 57435265) is 3-[3,5-dichloro-4-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]oxy]phenyl]-2-fluoropropanoic acid.
What is the SMILES notation for 3-[3,5-dichloro-4-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]oxy]phenyl]-2-fluoropropanoic acid?
The canonical SMILES for 3-[3,5-dichloro-4-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]oxy]phenyl]-2-fluoropropanoic acid is CC(C)Cc1nc2ccc(Oc3c(Cl)cc(CC(F)C(=O)O)cc3Cl)cc2[nH]1.
What is the InChIKey of 3-[3,5-dichloro-4-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]oxy]phenyl]-2-fluoropropanoic acid?
The InChIKey is LBYCNGPSWGUYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2FN2O3/c1-10(2)5-18-24-16-4-3-12(9-17(16)25-18)28-19-13(21)6-11(7-14(19)22)8-15(23)20(26)27/h3-4,6-7,9-10,15H,5,8H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 3-[3,5-dichloro-4-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]oxy]phenyl]-2-fluoropropanoic acid?
3-[3,5-dichloro-4-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]oxy]phenyl]-2-fluoropropanoic acid has a molecular weight of 425.29 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dichloro-4-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]oxy]phenyl]-2-fluoropropanoic acid is sourced from PubChem (CID 57435265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).