2-(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)-1H-benzimidazole

C18H16Br2N2O2 — CID 168555055

IUPAC2-(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)-1H-benzimidazole
SMILESC=CCOc1c(OCC)cc(-c2nc3ccccc3[nH]2)c(Br)c1Br
InChIInChI=1S/C18H16Br2N2O2/c1-3-9-24-17-14(23-4-2)10-11(15(19)16(17)20)18-21-12-7-5-6-8-13(12)22-18/h3,5-8,10H,1,4,9H2,2H3,(H,21,22)
InChIKeyNXTQXNAVZUTROJ-UHFFFAOYSA-N
MW452.15 g/mol
LogP5.72
Rot. Bonds6

About 2-(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)-1H-benzimidazole

2-(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)-1H-benzimidazole (PubChem CID 168555055) has the molecular formula C18H16Br2N2O2 and a molecular weight of 452.15 g/mol. Its IUPAC name is 2-(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)-1H-benzimidazole
PubChem CID168555055
Molecular FormulaC18H16Br2N2O2
Molecular Weight452.15 g/mol
Exact Mass449.96
IUPAC Name2-(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)-1H-benzimidazole
SMILESC=CCOc1c(OCC)cc(-c2nc3ccccc3[nH]2)c(Br)c1Br
InChIInChI=1S/C18H16Br2N2O2/c1-3-9-24-17-14(23-4-2)10-11(15(19)16(17)20)18-21-12-7-5-6-8-13(12)22-18/h3,5-8,10H,1,4,9H2,2H3,(H,21,22)
InChIKeyNXTQXNAVZUTROJ-UHFFFAOYSA-N
XLogP5.72
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.15
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)-1H-benzimidazole?
The IUPAC name of 2-(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)-1H-benzimidazole (CID 168555055) is 2-(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)-1H-benzimidazole.
What is the SMILES notation for 2-(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)-1H-benzimidazole?
The canonical SMILES for 2-(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)-1H-benzimidazole is C=CCOc1c(OCC)cc(-c2nc3ccccc3[nH]2)c(Br)c1Br.
What is the InChIKey of 2-(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)-1H-benzimidazole?
The InChIKey is NXTQXNAVZUTROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2N2O2/c1-3-9-24-17-14(23-4-2)10-11(15(19)16(17)20)18-21-12-7-5-6-8-13(12)22-18/h3,5-8,10H,1,4,9H2,2H3,(H,21,22).
What are the key properties of 2-(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)-1H-benzimidazole?
2-(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)-1H-benzimidazole has a molecular weight of 452.15 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)-1H-benzimidazole is sourced from PubChem (CID 168555055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).