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

C27H18ClFN2O3 — CID 59267529

IUPAC5-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5F)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C27H18ClFN2O3/c1-15-6-11-18(12-20(15)26(32)33)34-27-30-24-13-21(22(28)14-25(24)31-27)17-9-7-16(8-10-17)19-4-2-3-5-23(19)29/h2-14H,1H3,(H,30,31)(H,32,33)
InChIKeyXMRJSFTXCMQTSB-UHFFFAOYSA-N
MW472.90 g/mol
LogP7.49
Rot. Bonds5

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

5-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 59267529) has the molecular formula C27H18ClFN2O3 and a molecular weight of 472.90 g/mol. Its IUPAC name is 5-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID59267529
Molecular FormulaC27H18ClFN2O3
Molecular Weight472.90 g/mol
Exact Mass472.10
IUPAC Name5-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5F)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C27H18ClFN2O3/c1-15-6-11-18(12-20(15)26(32)33)34-27-30-24-13-21(22(28)14-25(24)31-27)17-9-7-16(8-10-17)19-4-2-3-5-23(19)29/h2-14H,1H3,(H,30,31)(H,32,33)
InChIKeyXMRJSFTXCMQTSB-UHFFFAOYSA-N
XLogP7.49
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.90
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 59267529) is 5-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5F)cc4)c(Cl)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is XMRJSFTXCMQTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClFN2O3/c1-15-6-11-18(12-20(15)26(32)33)34-27-30-24-13-21(22(28)14-25(24)31-27)17-9-7-16(8-10-17)19-4-2-3-5-23(19)29/h2-14H,1H3,(H,30,31)(H,32,33).
What are the key properties of 5-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
5-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 472.90 g/mol, XLogP of 7.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 59267529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).