4-bromo-5-ethyl-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole

C22H27BrN2O2 — CID 11430368

IUPAC4-bromo-5-ethyl-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole
SMILESCCc1cc(OC)c2c(nc(-c3ccc(C(C)C)cc3)n2CCOC)c1Br
InChIInChI=1S/C22H27BrN2O2/c1-6-15-13-18(27-5)21-20(19(15)23)24-22(25(21)11-12-26-4)17-9-7-16(8-10-17)14(2)3/h7-10,13-14H,6,11-12H2,1-5H3
InChIKeyWTLMRENAAYANIL-UHFFFAOYSA-N
MW431.37 g/mol
LogP5.81
Rot. Bonds7

About 4-bromo-5-ethyl-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole

4-bromo-5-ethyl-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole (PubChem CID 11430368) has the molecular formula C22H27BrN2O2 and a molecular weight of 431.37 g/mol. Its IUPAC name is 4-bromo-5-ethyl-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole.

Molecular Properties

Compound Name4-bromo-5-ethyl-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole
PubChem CID11430368
Molecular FormulaC22H27BrN2O2
Molecular Weight431.37 g/mol
Exact Mass430.13
IUPAC Name4-bromo-5-ethyl-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole
SMILESCCc1cc(OC)c2c(nc(-c3ccc(C(C)C)cc3)n2CCOC)c1Br
InChIInChI=1S/C22H27BrN2O2/c1-6-15-13-18(27-5)21-20(19(15)23)24-22(25(21)11-12-26-4)17-9-7-16(8-10-17)14(2)3/h7-10,13-14H,6,11-12H2,1-5H3
InChIKeyWTLMRENAAYANIL-UHFFFAOYSA-N
XLogP5.81
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.37
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-ethyl-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole?
The IUPAC name of 4-bromo-5-ethyl-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole (CID 11430368) is 4-bromo-5-ethyl-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole.
What is the SMILES notation for 4-bromo-5-ethyl-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole?
The canonical SMILES for 4-bromo-5-ethyl-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole is CCc1cc(OC)c2c(nc(-c3ccc(C(C)C)cc3)n2CCOC)c1Br.
What is the InChIKey of 4-bromo-5-ethyl-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole?
The InChIKey is WTLMRENAAYANIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O2/c1-6-15-13-18(27-5)21-20(19(15)23)24-22(25(21)11-12-26-4)17-9-7-16(8-10-17)14(2)3/h7-10,13-14H,6,11-12H2,1-5H3.
What are the key properties of 4-bromo-5-ethyl-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole?
4-bromo-5-ethyl-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole has a molecular weight of 431.37 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-ethyl-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole is sourced from PubChem (CID 11430368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).