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

C29H23FN2O3 — CID 91078825

IUPAC5-[[5-[4-(4-ethylphenyl)phenyl]-6-fluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCCc1ccc(-c2ccc(-c3cc4nc(Oc5ccc(C)c(C(=O)O)c5)[nH]c4cc3F)cc2)cc1
InChIInChI=1S/C29H23FN2O3/c1-3-18-5-7-19(8-6-18)20-9-11-21(12-10-20)24-15-26-27(16-25(24)30)32-29(31-26)35-22-13-4-17(2)23(14-22)28(33)34/h4-16H,3H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyBJDRIWVYMJNCLW-UHFFFAOYSA-N
MW466.51 g/mol
LogP7.40
Rot. Bonds6

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

5-[[5-[4-(4-ethylphenyl)phenyl]-6-fluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 91078825) has the molecular formula C29H23FN2O3 and a molecular weight of 466.51 g/mol. Its IUPAC name is 5-[[5-[4-(4-ethylphenyl)phenyl]-6-fluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[5-[4-(4-ethylphenyl)phenyl]-6-fluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID91078825
Molecular FormulaC29H23FN2O3
Molecular Weight466.51 g/mol
Exact Mass466.17
IUPAC Name5-[[5-[4-(4-ethylphenyl)phenyl]-6-fluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCCc1ccc(-c2ccc(-c3cc4nc(Oc5ccc(C)c(C(=O)O)c5)[nH]c4cc3F)cc2)cc1
InChIInChI=1S/C29H23FN2O3/c1-3-18-5-7-19(8-6-18)20-9-11-21(12-10-20)24-15-26-27(16-25(24)30)32-29(31-26)35-22-13-4-17(2)23(14-22)28(33)34/h4-16H,3H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyBJDRIWVYMJNCLW-UHFFFAOYSA-N
XLogP7.40
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.51
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[4-(4-ethylphenyl)phenyl]-6-fluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[5-[4-(4-ethylphenyl)phenyl]-6-fluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 91078825) is 5-[[5-[4-(4-ethylphenyl)phenyl]-6-fluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[5-[4-(4-ethylphenyl)phenyl]-6-fluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[5-[4-(4-ethylphenyl)phenyl]-6-fluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is CCc1ccc(-c2ccc(-c3cc4nc(Oc5ccc(C)c(C(=O)O)c5)[nH]c4cc3F)cc2)cc1.
What is the InChIKey of 5-[[5-[4-(4-ethylphenyl)phenyl]-6-fluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is BJDRIWVYMJNCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN2O3/c1-3-18-5-7-19(8-6-18)20-9-11-21(12-10-20)24-15-26-27(16-25(24)30)32-29(31-26)35-22-13-4-17(2)23(14-22)28(33)34/h4-16H,3H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 5-[[5-[4-(4-ethylphenyl)phenyl]-6-fluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
5-[[5-[4-(4-ethylphenyl)phenyl]-6-fluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 466.51 g/mol, XLogP of 7.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[4-(4-ethylphenyl)phenyl]-6-fluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 91078825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).