5-[[6-chloro-5-[4-(dimethylamino)-3-fluorophenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

C23H19ClFN3O3 — CID 59267572

IUPAC5-[[6-chloro-5-[4-(dimethylamino)-3-fluorophenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4ccc(N(C)C)c(F)c4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C23H19ClFN3O3/c1-12-4-6-14(9-15(12)22(29)30)31-23-26-19-10-16(17(24)11-20(19)27-23)13-5-7-21(28(2)3)18(25)8-13/h4-11H,1-3H3,(H,26,27)(H,29,30)
InChIKeyJHSJOYURPZQZGH-UHFFFAOYSA-N
MW439.87 g/mol
LogP5.89
Rot. Bonds5

About 5-[[6-chloro-5-[4-(dimethylamino)-3-fluorophenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

5-[[6-chloro-5-[4-(dimethylamino)-3-fluorophenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 59267572) has the molecular formula C23H19ClFN3O3 and a molecular weight of 439.87 g/mol. Its IUPAC name is 5-[[6-chloro-5-[4-(dimethylamino)-3-fluorophenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[6-chloro-5-[4-(dimethylamino)-3-fluorophenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID59267572
Molecular FormulaC23H19ClFN3O3
Molecular Weight439.87 g/mol
Exact Mass439.11
IUPAC Name5-[[6-chloro-5-[4-(dimethylamino)-3-fluorophenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4ccc(N(C)C)c(F)c4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C23H19ClFN3O3/c1-12-4-6-14(9-15(12)22(29)30)31-23-26-19-10-16(17(24)11-20(19)27-23)13-5-7-21(28(2)3)18(25)8-13/h4-11H,1-3H3,(H,26,27)(H,29,30)
InChIKeyJHSJOYURPZQZGH-UHFFFAOYSA-N
XLogP5.89
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.87
LogP ≤ 55.89
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-(dimethylamino)-3-fluorophenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[6-chloro-5-[4-(dimethylamino)-3-fluorophenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 59267572) is 5-[[6-chloro-5-[4-(dimethylamino)-3-fluorophenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[6-chloro-5-[4-(dimethylamino)-3-fluorophenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[6-chloro-5-[4-(dimethylamino)-3-fluorophenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3cc(-c4ccc(N(C)C)c(F)c4)c(Cl)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[[6-chloro-5-[4-(dimethylamino)-3-fluorophenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is JHSJOYURPZQZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O3/c1-12-4-6-14(9-15(12)22(29)30)31-23-26-19-10-16(17(24)11-20(19)27-23)13-5-7-21(28(2)3)18(25)8-13/h4-11H,1-3H3,(H,26,27)(H,29,30).
What are the key properties of 5-[[6-chloro-5-[4-(dimethylamino)-3-fluorophenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
5-[[6-chloro-5-[4-(dimethylamino)-3-fluorophenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 439.87 g/mol, XLogP of 5.89, 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-(dimethylamino)-3-fluorophenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 59267572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).