methyl 3-[4-(2-hydroxypropan-2-yl)-1H-benzimidazol-5-yl]benzoate

C18H18N2O3 — CID 175533011

IUPACmethyl 3-[4-(2-hydroxypropan-2-yl)-1H-benzimidazol-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc3[nH]cnc3c2C(C)(C)O)c1
InChIInChI=1S/C18H18N2O3/c1-18(2,22)15-13(7-8-14-16(15)20-10-19-14)11-5-4-6-12(9-11)17(21)23-3/h4-10,22H,1-3H3,(H,19,20)
InChIKeyBWVRMAJJLVMTRE-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.24
Rot. Bonds3

About methyl 3-[4-(2-hydroxypropan-2-yl)-1H-benzimidazol-5-yl]benzoate

methyl 3-[4-(2-hydroxypropan-2-yl)-1H-benzimidazol-5-yl]benzoate (PubChem CID 175533011) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is methyl 3-[4-(2-hydroxypropan-2-yl)-1H-benzimidazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-hydroxypropan-2-yl)-1H-benzimidazol-5-yl]benzoate
PubChem CID175533011
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Namemethyl 3-[4-(2-hydroxypropan-2-yl)-1H-benzimidazol-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc3[nH]cnc3c2C(C)(C)O)c1
InChIInChI=1S/C18H18N2O3/c1-18(2,22)15-13(7-8-14-16(15)20-10-19-14)11-5-4-6-12(9-11)17(21)23-3/h4-10,22H,1-3H3,(H,19,20)
InChIKeyBWVRMAJJLVMTRE-UHFFFAOYSA-N
XLogP3.24
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-hydroxypropan-2-yl)-1H-benzimidazol-5-yl]benzoate?
The IUPAC name of methyl 3-[4-(2-hydroxypropan-2-yl)-1H-benzimidazol-5-yl]benzoate (CID 175533011) is methyl 3-[4-(2-hydroxypropan-2-yl)-1H-benzimidazol-5-yl]benzoate.
What is the SMILES notation for methyl 3-[4-(2-hydroxypropan-2-yl)-1H-benzimidazol-5-yl]benzoate?
The canonical SMILES for methyl 3-[4-(2-hydroxypropan-2-yl)-1H-benzimidazol-5-yl]benzoate is COC(=O)c1cccc(-c2ccc3[nH]cnc3c2C(C)(C)O)c1.
What is the InChIKey of methyl 3-[4-(2-hydroxypropan-2-yl)-1H-benzimidazol-5-yl]benzoate?
The InChIKey is BWVRMAJJLVMTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-18(2,22)15-13(7-8-14-16(15)20-10-19-14)11-5-4-6-12(9-11)17(21)23-3/h4-10,22H,1-3H3,(H,19,20).
What are the key properties of methyl 3-[4-(2-hydroxypropan-2-yl)-1H-benzimidazol-5-yl]benzoate?
methyl 3-[4-(2-hydroxypropan-2-yl)-1H-benzimidazol-5-yl]benzoate has a molecular weight of 310.35 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-hydroxypropan-2-yl)-1H-benzimidazol-5-yl]benzoate is sourced from PubChem (CID 175533011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).