5-[[6-chloro-5-(1H-diazonin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzaldehyde

C22H17ClN4O2 — CID 143964503

IUPAC5-[[6-chloro-5-(1H-diazonin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzaldehyde
SMILESCc1ccc(Oc2nc3cc(-c4cccn[nH]ccc4)c(Cl)cc3[nH]2)cc1C=O
InChIInChI=1S/C22H17ClN4O2/c1-14-6-7-17(10-16(14)13-28)29-22-26-20-11-18(19(23)12-21(20)27-22)15-4-2-8-24-25-9-3-5-15/h2-13,24H,1H3,(H,26,27)/b5-3-,8-2-,15-4+,25-9-
InChIKeyYSIRTRISKPPELZ-SOQBCRJFSA-N
MW404.86 g/mol
LogP5.64
Rot. Bonds4

About 5-[[6-chloro-5-(1H-diazonin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzaldehyde

5-[[6-chloro-5-(1H-diazonin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzaldehyde (PubChem CID 143964503) has the molecular formula C22H17ClN4O2 and a molecular weight of 404.86 g/mol. Its IUPAC name is 5-[[6-chloro-5-(1H-diazonin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzaldehyde.

Molecular Properties

Compound Name5-[[6-chloro-5-(1H-diazonin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzaldehyde
PubChem CID143964503
Molecular FormulaC22H17ClN4O2
Molecular Weight404.86 g/mol
Exact Mass404.10
IUPAC Name5-[[6-chloro-5-(1H-diazonin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzaldehyde
SMILESCc1ccc(Oc2nc3cc(-c4cccn[nH]ccc4)c(Cl)cc3[nH]2)cc1C=O
InChIInChI=1S/C22H17ClN4O2/c1-14-6-7-17(10-16(14)13-28)29-22-26-20-11-18(19(23)12-21(20)27-22)15-4-2-8-24-25-9-3-5-15/h2-13,24H,1H3,(H,26,27)/b5-3-,8-2-,15-4+,25-9-
InChIKeyYSIRTRISKPPELZ-SOQBCRJFSA-N
XLogP5.64
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.86
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-(1H-diazonin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzaldehyde?
The IUPAC name of 5-[[6-chloro-5-(1H-diazonin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzaldehyde (CID 143964503) is 5-[[6-chloro-5-(1H-diazonin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzaldehyde.
What is the SMILES notation for 5-[[6-chloro-5-(1H-diazonin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzaldehyde?
The canonical SMILES for 5-[[6-chloro-5-(1H-diazonin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzaldehyde is Cc1ccc(Oc2nc3cc(-c4cccn[nH]ccc4)c(Cl)cc3[nH]2)cc1C=O.
What is the InChIKey of 5-[[6-chloro-5-(1H-diazonin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzaldehyde?
The InChIKey is YSIRTRISKPPELZ-SOQBCRJFSA-N. The full InChI is InChI=1S/C22H17ClN4O2/c1-14-6-7-17(10-16(14)13-28)29-22-26-20-11-18(19(23)12-21(20)27-22)15-4-2-8-24-25-9-3-5-15/h2-13,24H,1H3,(H,26,27)/b5-3-,8-2-,15-4+,25-9-.
What are the key properties of 5-[[6-chloro-5-(1H-diazonin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzaldehyde?
5-[[6-chloro-5-(1H-diazonin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzaldehyde has a molecular weight of 404.86 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-(1H-diazonin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzaldehyde is sourced from PubChem (CID 143964503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).