methyl 4-[2-hydroxy-3-[2-(hydroxymethyl)benzimidazol-1-yl]propoxy]benzoate

C19H20N2O5 — CID 46664269

IUPACmethyl 4-[2-hydroxy-3-[2-(hydroxymethyl)benzimidazol-1-yl]propoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(O)Cn2c(CO)nc3ccccc32)cc1
InChIInChI=1S/C19H20N2O5/c1-25-19(24)13-6-8-15(9-7-13)26-12-14(23)10-21-17-5-3-2-4-16(17)20-18(21)11-22/h2-9,14,22-23H,10-12H2,1H3
InChIKeyVOCSUPNAADSUGP-UHFFFAOYSA-N
MW356.38 g/mol
LogP1.76
Rot. Bonds7

About methyl 4-[2-hydroxy-3-[2-(hydroxymethyl)benzimidazol-1-yl]propoxy]benzoate

methyl 4-[2-hydroxy-3-[2-(hydroxymethyl)benzimidazol-1-yl]propoxy]benzoate (PubChem CID 46664269) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is methyl 4-[2-hydroxy-3-[2-(hydroxymethyl)benzimidazol-1-yl]propoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-hydroxy-3-[2-(hydroxymethyl)benzimidazol-1-yl]propoxy]benzoate
PubChem CID46664269
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Namemethyl 4-[2-hydroxy-3-[2-(hydroxymethyl)benzimidazol-1-yl]propoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(O)Cn2c(CO)nc3ccccc32)cc1
InChIInChI=1S/C19H20N2O5/c1-25-19(24)13-6-8-15(9-7-13)26-12-14(23)10-21-17-5-3-2-4-16(17)20-18(21)11-22/h2-9,14,22-23H,10-12H2,1H3
InChIKeyVOCSUPNAADSUGP-UHFFFAOYSA-N
XLogP1.76
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-(4-tert-butylphenoxy)-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-2-ol
CID 40637460
1-[4-[3-(2-ethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 4294955
(2S)-1-[2-(hydroxymethyl)benzimidazol-1-yl]-3-(4-phenylmethoxyphenoxy)propan-2-ol
CID 1317864
4-[(2R)-2-hydroxy-3-(2-propylbenzimidazol-1-yl)propoxy]benzoate
CID 7029928
(2R)-1-(2-ethylbenzimidazol-1-yl)-3-(4-ethylphenoxy)propan-2-ol
CID 27408227
1-(4-methoxyphenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 172933925
(2S)-1-(2-ethylbenzimidazol-1-yl)-3-(4-fluorophenoxy)propan-2-ol
CID 34363876
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenoxy]-3-(2-methylbenzimidazol-1-yl)propan-2-ol
CID 1151095
1-[4-[3-[2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 156620598
(2S)-1-(2-ethylbenzimidazol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 766470
1-(4-methylphenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol
CID 43837450
(2R)-1-[2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 92727554

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-hydroxy-3-[2-(hydroxymethyl)benzimidazol-1-yl]propoxy]benzoate?
The IUPAC name of methyl 4-[2-hydroxy-3-[2-(hydroxymethyl)benzimidazol-1-yl]propoxy]benzoate (CID 46664269) is methyl 4-[2-hydroxy-3-[2-(hydroxymethyl)benzimidazol-1-yl]propoxy]benzoate.
What is the SMILES notation for methyl 4-[2-hydroxy-3-[2-(hydroxymethyl)benzimidazol-1-yl]propoxy]benzoate?
The canonical SMILES for methyl 4-[2-hydroxy-3-[2-(hydroxymethyl)benzimidazol-1-yl]propoxy]benzoate is COC(=O)c1ccc(OCC(O)Cn2c(CO)nc3ccccc32)cc1.
What is the InChIKey of methyl 4-[2-hydroxy-3-[2-(hydroxymethyl)benzimidazol-1-yl]propoxy]benzoate?
The InChIKey is VOCSUPNAADSUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-25-19(24)13-6-8-15(9-7-13)26-12-14(23)10-21-17-5-3-2-4-16(17)20-18(21)11-22/h2-9,14,22-23H,10-12H2,1H3.
What are the key properties of methyl 4-[2-hydroxy-3-[2-(hydroxymethyl)benzimidazol-1-yl]propoxy]benzoate?
methyl 4-[2-hydroxy-3-[2-(hydroxymethyl)benzimidazol-1-yl]propoxy]benzoate has a molecular weight of 356.38 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-hydroxy-3-[2-(hydroxymethyl)benzimidazol-1-yl]propoxy]benzoate is sourced from PubChem (CID 46664269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).