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

C27H19ClN2O4 — CID 118053829

IUPAC5-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5O)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C27H19ClN2O4/c1-15-6-11-18(12-20(15)26(32)33)34-27-29-23-13-21(22(28)14-24(23)30-27)17-9-7-16(8-10-17)19-4-2-3-5-25(19)31/h2-14,31H,1H3,(H,29,30)(H,32,33)
InChIKeyGYUXUICMHBXIKL-UHFFFAOYSA-N
MW470.91 g/mol
LogP7.05
Rot. Bonds5

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

5-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 118053829) has the molecular formula C27H19ClN2O4 and a molecular weight of 470.91 g/mol. Its IUPAC name is 5-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID118053829
Molecular FormulaC27H19ClN2O4
Molecular Weight470.91 g/mol
Exact Mass470.10
IUPAC Name5-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5O)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C27H19ClN2O4/c1-15-6-11-18(12-20(15)26(32)33)34-27-29-23-13-21(22(28)14-24(23)30-27)17-9-7-16(8-10-17)19-4-2-3-5-25(19)31/h2-14,31H,1H3,(H,29,30)(H,32,33)
InChIKeyGYUXUICMHBXIKL-UHFFFAOYSA-N
XLogP7.05
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.91
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 118053829) is 5-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5O)cc4)c(Cl)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is GYUXUICMHBXIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN2O4/c1-15-6-11-18(12-20(15)26(32)33)34-27-29-23-13-21(22(28)14-24(23)30-27)17-9-7-16(8-10-17)19-4-2-3-5-25(19)31/h2-14,31H,1H3,(H,29,30)(H,32,33).
What are the key properties of 5-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
5-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 470.91 g/mol, XLogP of 7.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 118053829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).