5-[[6-chloro-5-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

C22H14ClF3N2O4 — CID 59267605

IUPAC5-[[6-chloro-5-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4ccc(OC(F)(F)F)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C22H14ClF3N2O4/c1-11-2-5-14(8-15(11)20(29)30)31-21-27-18-9-16(17(23)10-19(18)28-21)12-3-6-13(7-4-12)32-22(24,25)26/h2-10H,1H3,(H,27,28)(H,29,30)
InChIKeyAIFPPUKRGWRKAE-UHFFFAOYSA-N
MW462.81 g/mol
LogP6.58
Rot. Bonds5

About 5-[[6-chloro-5-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

5-[[6-chloro-5-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 59267605) has the molecular formula C22H14ClF3N2O4 and a molecular weight of 462.81 g/mol. Its IUPAC name is 5-[[6-chloro-5-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[6-chloro-5-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID59267605
Molecular FormulaC22H14ClF3N2O4
Molecular Weight462.81 g/mol
Exact Mass462.06
IUPAC Name5-[[6-chloro-5-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4ccc(OC(F)(F)F)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C22H14ClF3N2O4/c1-11-2-5-14(8-15(11)20(29)30)31-21-27-18-9-16(17(23)10-19(18)28-21)12-3-6-13(7-4-12)32-22(24,25)26/h2-10H,1H3,(H,27,28)(H,29,30)
InChIKeyAIFPPUKRGWRKAE-UHFFFAOYSA-N
XLogP6.58
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.81
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[6-chloro-5-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 59267605) is 5-[[6-chloro-5-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[6-chloro-5-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[6-chloro-5-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3cc(-c4ccc(OC(F)(F)F)cc4)c(Cl)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[[6-chloro-5-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is AIFPPUKRGWRKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N2O4/c1-11-2-5-14(8-15(11)20(29)30)31-21-27-18-9-16(17(23)10-19(18)28-21)12-3-6-13(7-4-12)32-22(24,25)26/h2-10H,1H3,(H,27,28)(H,29,30).
What are the key properties of 5-[[6-chloro-5-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
5-[[6-chloro-5-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 462.81 g/mol, XLogP of 6.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 59267605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).