4-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid

C17H16N2O4 — CID 2876902

IUPAC4-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid
SMILESO=C(O)c1ccc(OCC(O)Cn2cnc3ccccc32)cc1
InChIInChI=1S/C17H16N2O4/c20-13(9-19-11-18-15-3-1-2-4-16(15)19)10-23-14-7-5-12(6-8-14)17(21)22/h1-8,11,13,20H,9-10H2,(H,21,22)
InChIKeyGCLQRRKSNUDMPL-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.17
Rot. Bonds6

About 4-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid

4-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid (PubChem CID 2876902) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 4-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid
PubChem CID2876902
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name4-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid
SMILESO=C(O)c1ccc(OCC(O)Cn2cnc3ccccc32)cc1
InChIInChI=1S/C17H16N2O4/c20-13(9-19-11-18-15-3-1-2-4-16(15)19)10-23-14-7-5-12(6-8-14)17(21)22/h1-8,11,13,20H,9-10H2,(H,21,22)
InChIKeyGCLQRRKSNUDMPL-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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid?
The IUPAC name of 4-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid (CID 2876902) is 4-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid.
What is the SMILES notation for 4-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid?
The canonical SMILES for 4-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid is O=C(O)c1ccc(OCC(O)Cn2cnc3ccccc32)cc1.
What is the InChIKey of 4-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid?
The InChIKey is GCLQRRKSNUDMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c20-13(9-19-11-18-15-3-1-2-4-16(15)19)10-23-14-7-5-12(6-8-14)17(21)22/h1-8,11,13,20H,9-10H2,(H,21,22).
What are the key properties of 4-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid?
4-[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 4-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid is sourced from PubChem (CID 2876902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).