3-[3,5-dibromo-4-[3-ethyl-2-(ethylcarbamoyl)benzimidazol-5-yl]oxyphenyl]-2-fluoropropanoic acid

C21H20Br2FN3O4 — CID 87484852

IUPAC3-[3,5-dibromo-4-[3-ethyl-2-(ethylcarbamoyl)benzimidazol-5-yl]oxyphenyl]-2-fluoropropanoic acid
SMILESCCNC(=O)c1nc2ccc(Oc3c(Br)cc(CC(F)C(=O)O)cc3Br)cc2n1CC
InChIInChI=1S/C21H20Br2FN3O4/c1-3-25-20(28)19-26-16-6-5-12(10-17(16)27(19)4-2)31-18-13(22)7-11(8-14(18)23)9-15(24)21(29)30/h5-8,10,15H,3-4,9H2,1-2H3,(H,25,28)(H,29,30)
InChIKeyWBQXYFKYMWNBTL-UHFFFAOYSA-N
MW557.21 g/mol
LogP5.09
Rot. Bonds8

About 3-[3,5-dibromo-4-[3-ethyl-2-(ethylcarbamoyl)benzimidazol-5-yl]oxyphenyl]-2-fluoropropanoic acid

3-[3,5-dibromo-4-[3-ethyl-2-(ethylcarbamoyl)benzimidazol-5-yl]oxyphenyl]-2-fluoropropanoic acid (PubChem CID 87484852) has the molecular formula C21H20Br2FN3O4 and a molecular weight of 557.21 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[3-ethyl-2-(ethylcarbamoyl)benzimidazol-5-yl]oxyphenyl]-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[3-ethyl-2-(ethylcarbamoyl)benzimidazol-5-yl]oxyphenyl]-2-fluoropropanoic acid
PubChem CID87484852
Molecular FormulaC21H20Br2FN3O4
Molecular Weight557.21 g/mol
Exact Mass554.98
IUPAC Name3-[3,5-dibromo-4-[3-ethyl-2-(ethylcarbamoyl)benzimidazol-5-yl]oxyphenyl]-2-fluoropropanoic acid
SMILESCCNC(=O)c1nc2ccc(Oc3c(Br)cc(CC(F)C(=O)O)cc3Br)cc2n1CC
InChIInChI=1S/C21H20Br2FN3O4/c1-3-25-20(28)19-26-16-6-5-12(10-17(16)27(19)4-2)31-18-13(22)7-11(8-14(18)23)9-15(24)21(29)30/h5-8,10,15H,3-4,9H2,1-2H3,(H,25,28)(H,29,30)
InChIKeyWBQXYFKYMWNBTL-UHFFFAOYSA-N
XLogP5.09
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.21
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[3-ethyl-2-(ethylcarbamoyl)benzimidazol-5-yl]oxyphenyl]-2-fluoropropanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[3-ethyl-2-(ethylcarbamoyl)benzimidazol-5-yl]oxyphenyl]-2-fluoropropanoic acid (CID 87484852) is 3-[3,5-dibromo-4-[3-ethyl-2-(ethylcarbamoyl)benzimidazol-5-yl]oxyphenyl]-2-fluoropropanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[3-ethyl-2-(ethylcarbamoyl)benzimidazol-5-yl]oxyphenyl]-2-fluoropropanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[3-ethyl-2-(ethylcarbamoyl)benzimidazol-5-yl]oxyphenyl]-2-fluoropropanoic acid is CCNC(=O)c1nc2ccc(Oc3c(Br)cc(CC(F)C(=O)O)cc3Br)cc2n1CC.
What is the InChIKey of 3-[3,5-dibromo-4-[3-ethyl-2-(ethylcarbamoyl)benzimidazol-5-yl]oxyphenyl]-2-fluoropropanoic acid?
The InChIKey is WBQXYFKYMWNBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Br2FN3O4/c1-3-25-20(28)19-26-16-6-5-12(10-17(16)27(19)4-2)31-18-13(22)7-11(8-14(18)23)9-15(24)21(29)30/h5-8,10,15H,3-4,9H2,1-2H3,(H,25,28)(H,29,30).
What are the key properties of 3-[3,5-dibromo-4-[3-ethyl-2-(ethylcarbamoyl)benzimidazol-5-yl]oxyphenyl]-2-fluoropropanoic acid?
3-[3,5-dibromo-4-[3-ethyl-2-(ethylcarbamoyl)benzimidazol-5-yl]oxyphenyl]-2-fluoropropanoic acid has a molecular weight of 557.21 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-[3-ethyl-2-(ethylcarbamoyl)benzimidazol-5-yl]oxyphenyl]-2-fluoropropanoic acid is sourced from PubChem (CID 87484852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).