4-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid

C26H22F2N2O3 — CID 67440573

IUPAC4-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Oc2nc3c(F)c(-c4ccc(-c5ccccc5)cc4)c(F)cc3[nH]2)CC1
InChIInChI=1S/C26H22F2N2O3/c27-20-14-21-24(30-26(29-21)33-19-12-10-18(11-13-19)25(31)32)23(28)22(20)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,14,18-19H,10-13H2,(H,29,30)(H,31,32)
InChIKeyVQFATZDXIHVJSW-UHFFFAOYSA-N
MW448.47 g/mol
LogP6.20
Rot. Bonds5

About 4-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid

4-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 67440573) has the molecular formula C26H22F2N2O3 and a molecular weight of 448.47 g/mol. Its IUPAC name is 4-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid
PubChem CID67440573
Molecular FormulaC26H22F2N2O3
Molecular Weight448.47 g/mol
Exact Mass448.16
IUPAC Name4-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Oc2nc3c(F)c(-c4ccc(-c5ccccc5)cc4)c(F)cc3[nH]2)CC1
InChIInChI=1S/C26H22F2N2O3/c27-20-14-21-24(30-26(29-21)33-19-12-10-18(11-13-19)25(31)32)23(28)22(20)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,14,18-19H,10-13H2,(H,29,30)(H,31,32)
InChIKeyVQFATZDXIHVJSW-UHFFFAOYSA-N
XLogP6.20
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.47
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid (CID 67440573) is 4-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Oc2nc3c(F)c(-c4ccc(-c5ccccc5)cc4)c(F)cc3[nH]2)CC1.
What is the InChIKey of 4-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is VQFATZDXIHVJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O3/c27-20-14-21-24(30-26(29-21)33-19-12-10-18(11-13-19)25(31)32)23(28)22(20)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,14,18-19H,10-13H2,(H,29,30)(H,31,32).
What are the key properties of 4-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid?
4-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 448.47 g/mol, XLogP of 6.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67440573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).