5-[2-(4-chlorophenoxy)ethoxy]-3-ethyl-1H-benzimidazol-2-one

C17H17ClN2O3 — CID 155530582

IUPAC5-[2-(4-chlorophenoxy)ethoxy]-3-ethyl-1H-benzimidazol-2-one
SMILESCCn1c(=O)[nH]c2ccc(OCCOc3ccc(Cl)cc3)cc21
InChIInChI=1S/C17H17ClN2O3/c1-2-20-16-11-14(7-8-15(16)19-17(20)21)23-10-9-22-13-5-3-12(18)4-6-13/h3-8,11H,2,9-10H2,1H3,(H,19,21)
InChIKeyPHUKLGPQAJVDEF-UHFFFAOYSA-N
MW332.79 g/mol
LogP3.46
Rot. Bonds6

About 5-[2-(4-chlorophenoxy)ethoxy]-3-ethyl-1H-benzimidazol-2-one

5-[2-(4-chlorophenoxy)ethoxy]-3-ethyl-1H-benzimidazol-2-one (PubChem CID 155530582) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is 5-[2-(4-chlorophenoxy)ethoxy]-3-ethyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-[2-(4-chlorophenoxy)ethoxy]-3-ethyl-1H-benzimidazol-2-one
PubChem CID155530582
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name5-[2-(4-chlorophenoxy)ethoxy]-3-ethyl-1H-benzimidazol-2-one
SMILESCCn1c(=O)[nH]c2ccc(OCCOc3ccc(Cl)cc3)cc21
InChIInChI=1S/C17H17ClN2O3/c1-2-20-16-11-14(7-8-15(16)19-17(20)21)23-10-9-22-13-5-3-12(18)4-6-13/h3-8,11H,2,9-10H2,1H3,(H,19,21)
InChIKeyPHUKLGPQAJVDEF-UHFFFAOYSA-N
XLogP3.46
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[2-(4-chlorophenoxy)ethoxy]-3-ethyl-1H-benzimidazol-2-one 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 5-[2-(4-chlorophenoxy)ethoxy]-3-ethyl-1H-benzimidazol-2-one?
The IUPAC name of 5-[2-(4-chlorophenoxy)ethoxy]-3-ethyl-1H-benzimidazol-2-one (CID 155530582) is 5-[2-(4-chlorophenoxy)ethoxy]-3-ethyl-1H-benzimidazol-2-one.
What is the SMILES notation for 5-[2-(4-chlorophenoxy)ethoxy]-3-ethyl-1H-benzimidazol-2-one?
The canonical SMILES for 5-[2-(4-chlorophenoxy)ethoxy]-3-ethyl-1H-benzimidazol-2-one is CCn1c(=O)[nH]c2ccc(OCCOc3ccc(Cl)cc3)cc21.
What is the InChIKey of 5-[2-(4-chlorophenoxy)ethoxy]-3-ethyl-1H-benzimidazol-2-one?
The InChIKey is PHUKLGPQAJVDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-2-20-16-11-14(7-8-15(16)19-17(20)21)23-10-9-22-13-5-3-12(18)4-6-13/h3-8,11H,2,9-10H2,1H3,(H,19,21).
What are the key properties of 5-[2-(4-chlorophenoxy)ethoxy]-3-ethyl-1H-benzimidazol-2-one?
5-[2-(4-chlorophenoxy)ethoxy]-3-ethyl-1H-benzimidazol-2-one has a molecular weight of 332.79 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenoxy)ethoxy]-3-ethyl-1H-benzimidazol-2-one is sourced from PubChem (CID 155530582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).