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

C18H19ClN2O3 — CID 155569667

IUPAC5-[2-(4-chlorophenoxy)ethoxy]-3-propan-2-yl-1H-benzimidazol-2-one
SMILESCC(C)n1c(=O)[nH]c2ccc(OCCOc3ccc(Cl)cc3)cc21
InChIInChI=1S/C18H19ClN2O3/c1-12(2)21-17-11-15(7-8-16(17)20-18(21)22)24-10-9-23-14-5-3-13(19)4-6-14/h3-8,11-12H,9-10H2,1-2H3,(H,20,22)
InChIKeyNPSLWGAKZNWOEW-UHFFFAOYSA-N
MW346.81 g/mol
LogP4.02
Rot. Bonds6

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

5-[2-(4-chlorophenoxy)ethoxy]-3-propan-2-yl-1H-benzimidazol-2-one (PubChem CID 155569667) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is 5-[2-(4-chlorophenoxy)ethoxy]-3-propan-2-yl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-[2-(4-chlorophenoxy)ethoxy]-3-propan-2-yl-1H-benzimidazol-2-one
PubChem CID155569667
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name5-[2-(4-chlorophenoxy)ethoxy]-3-propan-2-yl-1H-benzimidazol-2-one
SMILESCC(C)n1c(=O)[nH]c2ccc(OCCOc3ccc(Cl)cc3)cc21
InChIInChI=1S/C18H19ClN2O3/c1-12(2)21-17-11-15(7-8-16(17)20-18(21)22)24-10-9-23-14-5-3-13(19)4-6-14/h3-8,11-12H,9-10H2,1-2H3,(H,20,22)
InChIKeyNPSLWGAKZNWOEW-UHFFFAOYSA-N
XLogP4.02
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 54.02
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-propan-2-yl-1H-benzimidazol-2-one?
The IUPAC name of 5-[2-(4-chlorophenoxy)ethoxy]-3-propan-2-yl-1H-benzimidazol-2-one (CID 155569667) is 5-[2-(4-chlorophenoxy)ethoxy]-3-propan-2-yl-1H-benzimidazol-2-one.
What is the SMILES notation for 5-[2-(4-chlorophenoxy)ethoxy]-3-propan-2-yl-1H-benzimidazol-2-one?
The canonical SMILES for 5-[2-(4-chlorophenoxy)ethoxy]-3-propan-2-yl-1H-benzimidazol-2-one is CC(C)n1c(=O)[nH]c2ccc(OCCOc3ccc(Cl)cc3)cc21.
What is the InChIKey of 5-[2-(4-chlorophenoxy)ethoxy]-3-propan-2-yl-1H-benzimidazol-2-one?
The InChIKey is NPSLWGAKZNWOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-12(2)21-17-11-15(7-8-16(17)20-18(21)22)24-10-9-23-14-5-3-13(19)4-6-14/h3-8,11-12H,9-10H2,1-2H3,(H,20,22).
What are the key properties of 5-[2-(4-chlorophenoxy)ethoxy]-3-propan-2-yl-1H-benzimidazol-2-one?
5-[2-(4-chlorophenoxy)ethoxy]-3-propan-2-yl-1H-benzimidazol-2-one has a molecular weight of 346.81 g/mol, XLogP of 4.02, 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-propan-2-yl-1H-benzimidazol-2-one is sourced from PubChem (CID 155569667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).