5-chloro-1-(2-ethoxyethyl)-6-(4-fluorophenoxy)benzimidazole-2-carbaldehyde

C18H16ClFN2O3 — CID 58532031

IUPAC5-chloro-1-(2-ethoxyethyl)-6-(4-fluorophenoxy)benzimidazole-2-carbaldehyde
SMILESCCOCCn1c(C=O)nc2cc(Cl)c(Oc3ccc(F)cc3)cc21
InChIInChI=1S/C18H16ClFN2O3/c1-2-24-8-7-22-16-10-17(25-13-5-3-12(20)4-6-13)14(19)9-15(16)21-18(22)11-23/h3-6,9-11H,2,7-8H2,1H3
InChIKeyOOLOERMNUQZHFO-UHFFFAOYSA-N
MW362.79 g/mol
LogP4.47
Rot. Bonds7

About 5-chloro-1-(2-ethoxyethyl)-6-(4-fluorophenoxy)benzimidazole-2-carbaldehyde

5-chloro-1-(2-ethoxyethyl)-6-(4-fluorophenoxy)benzimidazole-2-carbaldehyde (PubChem CID 58532031) has the molecular formula C18H16ClFN2O3 and a molecular weight of 362.79 g/mol. Its IUPAC name is 5-chloro-1-(2-ethoxyethyl)-6-(4-fluorophenoxy)benzimidazole-2-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-(2-ethoxyethyl)-6-(4-fluorophenoxy)benzimidazole-2-carbaldehyde
PubChem CID58532031
Molecular FormulaC18H16ClFN2O3
Molecular Weight362.79 g/mol
Exact Mass362.08
IUPAC Name5-chloro-1-(2-ethoxyethyl)-6-(4-fluorophenoxy)benzimidazole-2-carbaldehyde
SMILESCCOCCn1c(C=O)nc2cc(Cl)c(Oc3ccc(F)cc3)cc21
InChIInChI=1S/C18H16ClFN2O3/c1-2-24-8-7-22-16-10-17(25-13-5-3-12(20)4-6-13)14(19)9-15(16)21-18(22)11-23/h3-6,9-11H,2,7-8H2,1H3
InChIKeyOOLOERMNUQZHFO-UHFFFAOYSA-N
XLogP4.47
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2-ethoxyethyl)-6-(4-fluorophenoxy)benzimidazole-2-carbaldehyde?
The IUPAC name of 5-chloro-1-(2-ethoxyethyl)-6-(4-fluorophenoxy)benzimidazole-2-carbaldehyde (CID 58532031) is 5-chloro-1-(2-ethoxyethyl)-6-(4-fluorophenoxy)benzimidazole-2-carbaldehyde.
What is the SMILES notation for 5-chloro-1-(2-ethoxyethyl)-6-(4-fluorophenoxy)benzimidazole-2-carbaldehyde?
The canonical SMILES for 5-chloro-1-(2-ethoxyethyl)-6-(4-fluorophenoxy)benzimidazole-2-carbaldehyde is CCOCCn1c(C=O)nc2cc(Cl)c(Oc3ccc(F)cc3)cc21.
What is the InChIKey of 5-chloro-1-(2-ethoxyethyl)-6-(4-fluorophenoxy)benzimidazole-2-carbaldehyde?
The InChIKey is OOLOERMNUQZHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O3/c1-2-24-8-7-22-16-10-17(25-13-5-3-12(20)4-6-13)14(19)9-15(16)21-18(22)11-23/h3-6,9-11H,2,7-8H2,1H3.
What are the key properties of 5-chloro-1-(2-ethoxyethyl)-6-(4-fluorophenoxy)benzimidazole-2-carbaldehyde?
5-chloro-1-(2-ethoxyethyl)-6-(4-fluorophenoxy)benzimidazole-2-carbaldehyde has a molecular weight of 362.79 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2-ethoxyethyl)-6-(4-fluorophenoxy)benzimidazole-2-carbaldehyde is sourced from PubChem (CID 58532031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).