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

C27H26N4O4 — CID 15956492

IUPAC4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2c(=O)n(Cc3nc4ccccc4n3CCCCO)c3ccccc32)cc1
InChIInChI=1S/C27H26N4O4/c32-16-6-5-15-29-22-8-2-1-7-21(22)28-25(29)18-31-24-10-4-3-9-23(24)30(27(31)35)17-19-11-13-20(14-12-19)26(33)34/h1-4,7-14,32H,5-6,15-18H2,(H,33,34)
InChIKeyNEDNUNSDKCQPFA-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.72
Rot. Bonds9

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

4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid (PubChem CID 15956492) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid
PubChem CID15956492
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2c(=O)n(Cc3nc4ccccc4n3CCCCO)c3ccccc32)cc1
InChIInChI=1S/C27H26N4O4/c32-16-6-5-15-29-22-8-2-1-7-21(22)28-25(29)18-31-24-10-4-3-9-23(24)30(27(31)35)17-19-11-13-20(14-12-19)26(33)34/h1-4,7-14,32H,5-6,15-18H2,(H,33,34)
InChIKeyNEDNUNSDKCQPFA-UHFFFAOYSA-N
XLogP3.72
TPSA102.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid (CID 15956492) is 4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2c(=O)n(Cc3nc4ccccc4n3CCCCO)c3ccccc32)cc1.
What is the InChIKey of 4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid?
The InChIKey is NEDNUNSDKCQPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c32-16-6-5-15-29-22-8-2-1-7-21(22)28-25(29)18-31-24-10-4-3-9-23(24)30(27(31)35)17-19-11-13-20(14-12-19)26(33)34/h1-4,7-14,32H,5-6,15-18H2,(H,33,34).
What are the key properties of 4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid?
4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid has a molecular weight of 470.53 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 15956492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).