3-[1-[(2S)-oxan-2-yl]benzimidazol-2-yl]oxybenzaldehyde

C19H18N2O3 — CID 124562504

IUPAC3-[1-[(2S)-oxan-2-yl]benzimidazol-2-yl]oxybenzaldehyde
SMILESO=Cc1cccc(Oc2nc3ccccc3n2[C@@H]2CCCCO2)c1
InChIInChI=1S/C19H18N2O3/c22-13-14-6-5-7-15(12-14)24-19-20-16-8-1-2-9-17(16)21(19)18-10-3-4-11-23-18/h1-2,5-9,12-13,18H,3-4,10-11H2/t18-/m0/s1
InChIKeyUPFMKEUKXOSKAD-SFHVURJKSA-N
MW322.36 g/mol
LogP4.34
Rot. Bonds4

About 3-[1-[(2S)-oxan-2-yl]benzimidazol-2-yl]oxybenzaldehyde

3-[1-[(2S)-oxan-2-yl]benzimidazol-2-yl]oxybenzaldehyde (PubChem CID 124562504) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-[1-[(2S)-oxan-2-yl]benzimidazol-2-yl]oxybenzaldehyde.

Molecular Properties

Compound Name3-[1-[(2S)-oxan-2-yl]benzimidazol-2-yl]oxybenzaldehyde
PubChem CID124562504
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name3-[1-[(2S)-oxan-2-yl]benzimidazol-2-yl]oxybenzaldehyde
SMILESO=Cc1cccc(Oc2nc3ccccc3n2[C@@H]2CCCCO2)c1
InChIInChI=1S/C19H18N2O3/c22-13-14-6-5-7-15(12-14)24-19-20-16-8-1-2-9-17(16)21(19)18-10-3-4-11-23-18/h1-2,5-9,12-13,18H,3-4,10-11H2/t18-/m0/s1
InChIKeyUPFMKEUKXOSKAD-SFHVURJKSA-N
XLogP4.34
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[1-[(2S)-oxan-2-yl]benzimidazol-2-yl]oxybenzaldehyde with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2S)-oxan-2-yl]benzimidazol-2-yl]oxybenzaldehyde?
The IUPAC name of 3-[1-[(2S)-oxan-2-yl]benzimidazol-2-yl]oxybenzaldehyde (CID 124562504) is 3-[1-[(2S)-oxan-2-yl]benzimidazol-2-yl]oxybenzaldehyde.
What is the SMILES notation for 3-[1-[(2S)-oxan-2-yl]benzimidazol-2-yl]oxybenzaldehyde?
The canonical SMILES for 3-[1-[(2S)-oxan-2-yl]benzimidazol-2-yl]oxybenzaldehyde is O=Cc1cccc(Oc2nc3ccccc3n2[C@@H]2CCCCO2)c1.
What is the InChIKey of 3-[1-[(2S)-oxan-2-yl]benzimidazol-2-yl]oxybenzaldehyde?
The InChIKey is UPFMKEUKXOSKAD-SFHVURJKSA-N. The full InChI is InChI=1S/C19H18N2O3/c22-13-14-6-5-7-15(12-14)24-19-20-16-8-1-2-9-17(16)21(19)18-10-3-4-11-23-18/h1-2,5-9,12-13,18H,3-4,10-11H2/t18-/m0/s1.
What are the key properties of 3-[1-[(2S)-oxan-2-yl]benzimidazol-2-yl]oxybenzaldehyde?
3-[1-[(2S)-oxan-2-yl]benzimidazol-2-yl]oxybenzaldehyde has a molecular weight of 322.36 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2S)-oxan-2-yl]benzimidazol-2-yl]oxybenzaldehyde is sourced from PubChem (CID 124562504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).