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

C16H15ClN2O3 — CID 155567237

IUPAC5-[2-(4-chlorophenoxy)ethoxy]-3-methyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2ccc(OCCOc3ccc(Cl)cc3)cc21
InChIInChI=1S/C16H15ClN2O3/c1-19-15-10-13(6-7-14(15)18-16(19)20)22-9-8-21-12-4-2-11(17)3-5-12/h2-7,10H,8-9H2,1H3,(H,18,20)
InChIKeyLEXBHHDIXQBJKH-UHFFFAOYSA-N
MW318.76 g/mol
LogP2.98
Rot. Bonds5

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

5-[2-(4-chlorophenoxy)ethoxy]-3-methyl-1H-benzimidazol-2-one (PubChem CID 155567237) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is 5-[2-(4-chlorophenoxy)ethoxy]-3-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-[2-(4-chlorophenoxy)ethoxy]-3-methyl-1H-benzimidazol-2-one
PubChem CID155567237
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name5-[2-(4-chlorophenoxy)ethoxy]-3-methyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2ccc(OCCOc3ccc(Cl)cc3)cc21
InChIInChI=1S/C16H15ClN2O3/c1-19-15-10-13(6-7-14(15)18-16(19)20)22-9-8-21-12-4-2-11(17)3-5-12/h2-7,10H,8-9H2,1H3,(H,18,20)
InChIKeyLEXBHHDIXQBJKH-UHFFFAOYSA-N
XLogP2.98
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenoxy)ethoxy]-3-methyl-1H-benzimidazol-2-one?
The IUPAC name of 5-[2-(4-chlorophenoxy)ethoxy]-3-methyl-1H-benzimidazol-2-one (CID 155567237) is 5-[2-(4-chlorophenoxy)ethoxy]-3-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 5-[2-(4-chlorophenoxy)ethoxy]-3-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 5-[2-(4-chlorophenoxy)ethoxy]-3-methyl-1H-benzimidazol-2-one is Cn1c(=O)[nH]c2ccc(OCCOc3ccc(Cl)cc3)cc21.
What is the InChIKey of 5-[2-(4-chlorophenoxy)ethoxy]-3-methyl-1H-benzimidazol-2-one?
The InChIKey is LEXBHHDIXQBJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-19-15-10-13(6-7-14(15)18-16(19)20)22-9-8-21-12-4-2-11(17)3-5-12/h2-7,10H,8-9H2,1H3,(H,18,20).
What are the key properties of 5-[2-(4-chlorophenoxy)ethoxy]-3-methyl-1H-benzimidazol-2-one?
5-[2-(4-chlorophenoxy)ethoxy]-3-methyl-1H-benzimidazol-2-one has a molecular weight of 318.76 g/mol, XLogP of 2.98, 5 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-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 155567237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).