4-[3-(2-oxo-3H-benzimidazol-1-yl)propoxy]benzaldehyde

C17H16N2O3 — CID 38898419

IUPAC4-[3-(2-oxo-3H-benzimidazol-1-yl)propoxy]benzaldehyde
SMILESO=Cc1ccc(OCCCn2c(=O)[nH]c3ccccc32)cc1
InChIInChI=1S/C17H16N2O3/c20-12-13-6-8-14(9-7-13)22-11-3-10-19-16-5-2-1-4-15(16)18-17(19)21/h1-2,4-9,12H,3,10-11H2,(H,18,21)
InChIKeyZNQANWJMKPNERG-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.61
Rot. Bonds6

About 4-[3-(2-oxo-3H-benzimidazol-1-yl)propoxy]benzaldehyde

4-[3-(2-oxo-3H-benzimidazol-1-yl)propoxy]benzaldehyde (PubChem CID 38898419) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-[3-(2-oxo-3H-benzimidazol-1-yl)propoxy]benzaldehyde.

Molecular Properties

Compound Name4-[3-(2-oxo-3H-benzimidazol-1-yl)propoxy]benzaldehyde
PubChem CID38898419
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name4-[3-(2-oxo-3H-benzimidazol-1-yl)propoxy]benzaldehyde
SMILESO=Cc1ccc(OCCCn2c(=O)[nH]c3ccccc32)cc1
InChIInChI=1S/C17H16N2O3/c20-12-13-6-8-14(9-7-13)22-11-3-10-19-16-5-2-1-4-15(16)18-17(19)21/h1-2,4-9,12H,3,10-11H2,(H,18,21)
InChIKeyZNQANWJMKPNERG-UHFFFAOYSA-N
XLogP2.61
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-(2-oxo-3H-benzimidazol-1-yl)propoxy]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-phenoxypropyl)-1H-benzimidazol-2-one
CID 649414
3-[3-(4-aminophenoxy)propyl]-1H-benzimidazol-2-one
CID 61035080
3-(3-aminooxypropyl)-1H-benzimidazol-2-one
CID 106938634
3-[3-(4-ethoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one
CID 26990271
3-(4-aminobutyl)-1H-benzimidazol-2-one
CID 66831527
3-(3-aminopropyl)-1H-benzimidazol-2-one;hydrochloride
CID 52983660
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
3-[3-(2-amino-2-methylbutoxy)propyl]-1H-benzimidazol-2-one
CID 106938306
3-[3-[2-(propylamino)ethoxy]propyl]-1H-benzimidazol-2-one
CID 106937920
3-(3-piperidin-4-yloxypropyl)-1H-benzimidazol-2-one
CID 106937632
3-[3-(2-amino-2-methylpropoxy)propyl]-1H-benzimidazol-2-one
CID 106938183

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-oxo-3H-benzimidazol-1-yl)propoxy]benzaldehyde?
The IUPAC name of 4-[3-(2-oxo-3H-benzimidazol-1-yl)propoxy]benzaldehyde (CID 38898419) is 4-[3-(2-oxo-3H-benzimidazol-1-yl)propoxy]benzaldehyde.
What is the SMILES notation for 4-[3-(2-oxo-3H-benzimidazol-1-yl)propoxy]benzaldehyde?
The canonical SMILES for 4-[3-(2-oxo-3H-benzimidazol-1-yl)propoxy]benzaldehyde is O=Cc1ccc(OCCCn2c(=O)[nH]c3ccccc32)cc1.
What is the InChIKey of 4-[3-(2-oxo-3H-benzimidazol-1-yl)propoxy]benzaldehyde?
The InChIKey is ZNQANWJMKPNERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c20-12-13-6-8-14(9-7-13)22-11-3-10-19-16-5-2-1-4-15(16)18-17(19)21/h1-2,4-9,12H,3,10-11H2,(H,18,21).
What are the key properties of 4-[3-(2-oxo-3H-benzimidazol-1-yl)propoxy]benzaldehyde?
4-[3-(2-oxo-3H-benzimidazol-1-yl)propoxy]benzaldehyde has a molecular weight of 296.33 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-oxo-3H-benzimidazol-1-yl)propoxy]benzaldehyde is sourced from PubChem (CID 38898419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).