2-[3,5-dibromo-4-[[2-(cyclopentylmethyl)-3H-benzimidazol-5-yl]oxy]phenoxy]acetic acid

C21H20Br2N2O4 — CID 24867222

IUPAC2-[3,5-dibromo-4-[[2-(cyclopentylmethyl)-3H-benzimidazol-5-yl]oxy]phenoxy]acetic acid
SMILESO=C(O)COc1cc(Br)c(Oc2ccc3nc(CC4CCCC4)[nH]c3c2)c(Br)c1
InChIInChI=1S/C21H20Br2N2O4/c22-15-8-14(28-11-20(26)27)9-16(23)21(15)29-13-5-6-17-18(10-13)25-19(24-17)7-12-3-1-2-4-12/h5-6,8-10,12H,1-4,7,11H2,(H,24,25)(H,26,27)
InChIKeyFPQMYIHXAUFLOW-UHFFFAOYSA-N
MW524.21 g/mol
LogP6.08
Rot. Bonds7

About 2-[3,5-dibromo-4-[[2-(cyclopentylmethyl)-3H-benzimidazol-5-yl]oxy]phenoxy]acetic acid

2-[3,5-dibromo-4-[[2-(cyclopentylmethyl)-3H-benzimidazol-5-yl]oxy]phenoxy]acetic acid (PubChem CID 24867222) has the molecular formula C21H20Br2N2O4 and a molecular weight of 524.21 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[[2-(cyclopentylmethyl)-3H-benzimidazol-5-yl]oxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[[2-(cyclopentylmethyl)-3H-benzimidazol-5-yl]oxy]phenoxy]acetic acid
PubChem CID24867222
Molecular FormulaC21H20Br2N2O4
Molecular Weight524.21 g/mol
Exact Mass521.98
IUPAC Name2-[3,5-dibromo-4-[[2-(cyclopentylmethyl)-3H-benzimidazol-5-yl]oxy]phenoxy]acetic acid
SMILESO=C(O)COc1cc(Br)c(Oc2ccc3nc(CC4CCCC4)[nH]c3c2)c(Br)c1
InChIInChI=1S/C21H20Br2N2O4/c22-15-8-14(28-11-20(26)27)9-16(23)21(15)29-13-5-6-17-18(10-13)25-19(24-17)7-12-3-1-2-4-12/h5-6,8-10,12H,1-4,7,11H2,(H,24,25)(H,26,27)
InChIKeyFPQMYIHXAUFLOW-UHFFFAOYSA-N
XLogP6.08
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.21
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[[2-(cyclopentylmethyl)-3H-benzimidazol-5-yl]oxy]phenoxy]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[[2-(cyclopentylmethyl)-3H-benzimidazol-5-yl]oxy]phenoxy]acetic acid (CID 24867222) is 2-[3,5-dibromo-4-[[2-(cyclopentylmethyl)-3H-benzimidazol-5-yl]oxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[[2-(cyclopentylmethyl)-3H-benzimidazol-5-yl]oxy]phenoxy]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[[2-(cyclopentylmethyl)-3H-benzimidazol-5-yl]oxy]phenoxy]acetic acid is O=C(O)COc1cc(Br)c(Oc2ccc3nc(CC4CCCC4)[nH]c3c2)c(Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-[[2-(cyclopentylmethyl)-3H-benzimidazol-5-yl]oxy]phenoxy]acetic acid?
The InChIKey is FPQMYIHXAUFLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Br2N2O4/c22-15-8-14(28-11-20(26)27)9-16(23)21(15)29-13-5-6-17-18(10-13)25-19(24-17)7-12-3-1-2-4-12/h5-6,8-10,12H,1-4,7,11H2,(H,24,25)(H,26,27).
What are the key properties of 2-[3,5-dibromo-4-[[2-(cyclopentylmethyl)-3H-benzimidazol-5-yl]oxy]phenoxy]acetic acid?
2-[3,5-dibromo-4-[[2-(cyclopentylmethyl)-3H-benzimidazol-5-yl]oxy]phenoxy]acetic acid has a molecular weight of 524.21 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[[2-(cyclopentylmethyl)-3H-benzimidazol-5-yl]oxy]phenoxy]acetic acid is sourced from PubChem (CID 24867222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).