3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid

C17H16N2O4 — CID 3130415

IUPAC3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid
SMILESO=C(O)c1cccc(OCC(O)Cn2cnc3ccccc32)c1
InChIInChI=1S/C17H16N2O4/c20-13(9-19-11-18-15-6-1-2-7-16(15)19)10-23-14-5-3-4-12(8-14)17(21)22/h1-8,11,13,20H,9-10H2,(H,21,22)
InChIKeyYXJZBKXSDWSDSL-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.17
Rot. Bonds6

About 3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid

3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid (PubChem CID 3130415) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid
PubChem CID3130415
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid
SMILESO=C(O)c1cccc(OCC(O)Cn2cnc3ccccc32)c1
InChIInChI=1S/C17H16N2O4/c20-13(9-19-11-18-15-6-1-2-7-16(15)19)10-23-14-5-3-4-12(8-14)17(21)22/h1-8,11,13,20H,9-10H2,(H,21,22)
InChIKeyYXJZBKXSDWSDSL-UHFFFAOYSA-N
XLogP2.17
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid
CID 1120298
2-[(2S)-3-(benzimidazol-1-yl)-2-hydroxypropoxy]anthracene-9,10-dione
CID 7182495
1-(benzimidazol-1-yl)-3-(4-iodophenoxy)propan-2-ol
CID 583226
(2R)-1-(benzimidazol-1-yl)-3-(4-iodophenoxy)propan-2-ol
CID 1120288
(2R)-1-(benzimidazol-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 800546
1-(4-aminophenoxy)-3-(benzimidazol-1-yl)propan-2-ol;dihydrochloride
CID 46736435
3-[(2S)-2-hydroxy-3-imidazol-1-ylpropoxy]benzoic acid
CID 35140762
methyl 3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]naphthalene-2-carboxylate
CID 23736459
1-(2-aminophenoxy)-3-(benzimidazol-1-yl)propan-2-ol
CID 62269353
(2R)-1-(benzimidazol-1-yl)-3-(2-methylphenoxy)propan-2-ol
CID 819220
(2S)-1-(benzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 879495
3-[(2S)-2-hydroxy-3-methoxypropoxy]benzoic acid
CID 93020031

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid?
The IUPAC name of 3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid (CID 3130415) is 3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid.
What is the SMILES notation for 3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid?
The canonical SMILES for 3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid is O=C(O)c1cccc(OCC(O)Cn2cnc3ccccc32)c1.
What is the InChIKey of 3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid?
The InChIKey is YXJZBKXSDWSDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c20-13(9-19-11-18-15-6-1-2-7-16(15)19)10-23-14-5-3-4-12(8-14)17(21)22/h1-8,11,13,20H,9-10H2,(H,21,22).
What are the key properties of 3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid?
3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid has a molecular weight of 312.33 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid is sourced from PubChem (CID 3130415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).