4-[[3-[[1-(3-hydroxypropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid

C26H24N4O4 — CID 15956491

IUPAC4-[[3-[[1-(3-hydroxypropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2c(=O)n(Cc3nc4ccccc4n3CCCO)c3ccccc32)cc1
InChIInChI=1S/C26H24N4O4/c31-15-5-14-28-21-7-2-1-6-20(21)27-24(28)17-30-23-9-4-3-8-22(23)29(26(30)34)16-18-10-12-19(13-11-18)25(32)33/h1-4,6-13,31H,5,14-17H2,(H,32,33)
InChIKeyNSBXVRQFEZLQDE-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.33
Rot. Bonds8

About 4-[[3-[[1-(3-hydroxypropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid

4-[[3-[[1-(3-hydroxypropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid (PubChem CID 15956491) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 4-[[3-[[1-(3-hydroxypropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[[1-(3-hydroxypropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid
PubChem CID15956491
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name4-[[3-[[1-(3-hydroxypropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2c(=O)n(Cc3nc4ccccc4n3CCCO)c3ccccc32)cc1
InChIInChI=1S/C26H24N4O4/c31-15-5-14-28-21-7-2-1-6-20(21)27-24(28)17-30-23-9-4-3-8-22(23)29(26(30)34)16-18-10-12-19(13-11-18)25(32)33/h1-4,6-13,31H,5,14-17H2,(H,32,33)
InChIKeyNSBXVRQFEZLQDE-UHFFFAOYSA-N
XLogP3.33
TPSA102.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[1-(3-hydroxypropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-[[1-(3-hydroxypropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid (CID 15956491) is 4-[[3-[[1-(3-hydroxypropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[[1-(3-hydroxypropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[[1-(3-hydroxypropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2c(=O)n(Cc3nc4ccccc4n3CCCO)c3ccccc32)cc1.
What is the InChIKey of 4-[[3-[[1-(3-hydroxypropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid?
The InChIKey is NSBXVRQFEZLQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c31-15-5-14-28-21-7-2-1-6-20(21)27-24(28)17-30-23-9-4-3-8-22(23)29(26(30)34)16-18-10-12-19(13-11-18)25(32)33/h1-4,6-13,31H,5,14-17H2,(H,32,33).
What are the key properties of 4-[[3-[[1-(3-hydroxypropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid?
4-[[3-[[1-(3-hydroxypropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid has a molecular weight of 456.50 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[1-(3-hydroxypropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 15956491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).