propan-2-yl 4-[2-(1H-benzimidazol-2-yl)phenyl]benzoate

C23H20N2O2 — CID 168554029

IUPACpropan-2-yl 4-[2-(1H-benzimidazol-2-yl)phenyl]benzoate
SMILESCC(C)OC(=O)c1ccc(-c2ccccc2-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C23H20N2O2/c1-15(2)27-23(26)17-13-11-16(12-14-17)18-7-3-4-8-19(18)22-24-20-9-5-6-10-21(20)25-22/h3-15H,1-2H3,(H,24,25)
InChIKeyVWMSLKLFHMLLLZ-UHFFFAOYSA-N
MW356.43 g/mol
LogP5.46
Rot. Bonds4

About propan-2-yl 4-[2-(1H-benzimidazol-2-yl)phenyl]benzoate

propan-2-yl 4-[2-(1H-benzimidazol-2-yl)phenyl]benzoate (PubChem CID 168554029) has the molecular formula C23H20N2O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is propan-2-yl 4-[2-(1H-benzimidazol-2-yl)phenyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-(1H-benzimidazol-2-yl)phenyl]benzoate
PubChem CID168554029
Molecular FormulaC23H20N2O2
Molecular Weight356.43 g/mol
Exact Mass356.15
IUPAC Namepropan-2-yl 4-[2-(1H-benzimidazol-2-yl)phenyl]benzoate
SMILESCC(C)OC(=O)c1ccc(-c2ccccc2-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C23H20N2O2/c1-15(2)27-23(26)17-13-11-16(12-14-17)18-7-3-4-8-19(18)22-24-20-9-5-6-10-21(20)25-22/h3-15H,1-2H3,(H,24,25)
InChIKeyVWMSLKLFHMLLLZ-UHFFFAOYSA-N
XLogP5.46
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.43
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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N-hydroxy-2-(2-phenylphenyl)-3H-benzimidazole-5-carboxamide
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4-(1H-benzimidazol-2-yl)benzamide
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propan-2-yl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate
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2-(1H-benzimidazol-2-yl)-N,N-di(propan-2-yl)benzamide
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4-(1H-benzimidazol-2-yl)-N-[(1R)-1-phenylethyl]benzamide
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CID 154833747

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-(1H-benzimidazol-2-yl)phenyl]benzoate?
The IUPAC name of propan-2-yl 4-[2-(1H-benzimidazol-2-yl)phenyl]benzoate (CID 168554029) is propan-2-yl 4-[2-(1H-benzimidazol-2-yl)phenyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[2-(1H-benzimidazol-2-yl)phenyl]benzoate?
The canonical SMILES for propan-2-yl 4-[2-(1H-benzimidazol-2-yl)phenyl]benzoate is CC(C)OC(=O)c1ccc(-c2ccccc2-c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of propan-2-yl 4-[2-(1H-benzimidazol-2-yl)phenyl]benzoate?
The InChIKey is VWMSLKLFHMLLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2/c1-15(2)27-23(26)17-13-11-16(12-14-17)18-7-3-4-8-19(18)22-24-20-9-5-6-10-21(20)25-22/h3-15H,1-2H3,(H,24,25).
What are the key properties of propan-2-yl 4-[2-(1H-benzimidazol-2-yl)phenyl]benzoate?
propan-2-yl 4-[2-(1H-benzimidazol-2-yl)phenyl]benzoate has a molecular weight of 356.43 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-(1H-benzimidazol-2-yl)phenyl]benzoate is sourced from PubChem (CID 168554029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).