4,7-dibromo-2-(4-hexoxyphenyl)-1-methylbenzimidazole

C20H22Br2N2O — CID 102108778

IUPAC4,7-dibromo-2-(4-hexoxyphenyl)-1-methylbenzimidazole
SMILESCCCCCCOc1ccc(-c2nc3c(Br)ccc(Br)c3n2C)cc1
InChIInChI=1S/C20H22Br2N2O/c1-3-4-5-6-13-25-15-9-7-14(8-10-15)20-23-18-16(21)11-12-17(22)19(18)24(20)2/h7-12H,3-6,13H2,1-2H3
InChIKeyIPOOSXKDBIXSFJ-UHFFFAOYSA-N
MW466.22 g/mol
LogP6.72
Rot. Bonds7

About 4,7-dibromo-2-(4-hexoxyphenyl)-1-methylbenzimidazole

4,7-dibromo-2-(4-hexoxyphenyl)-1-methylbenzimidazole (PubChem CID 102108778) has the molecular formula C20H22Br2N2O and a molecular weight of 466.22 g/mol. Its IUPAC name is 4,7-dibromo-2-(4-hexoxyphenyl)-1-methylbenzimidazole.

Molecular Properties

Compound Name4,7-dibromo-2-(4-hexoxyphenyl)-1-methylbenzimidazole
PubChem CID102108778
Molecular FormulaC20H22Br2N2O
Molecular Weight466.22 g/mol
Exact Mass464.01
IUPAC Name4,7-dibromo-2-(4-hexoxyphenyl)-1-methylbenzimidazole
SMILESCCCCCCOc1ccc(-c2nc3c(Br)ccc(Br)c3n2C)cc1
InChIInChI=1S/C20H22Br2N2O/c1-3-4-5-6-13-25-15-9-7-14(8-10-15)20-23-18-16(21)11-12-17(22)19(18)24(20)2/h7-12H,3-6,13H2,1-2H3
InChIKeyIPOOSXKDBIXSFJ-UHFFFAOYSA-N
XLogP6.72
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.22
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,8-dibromo-2,3-bis(4-hexoxyphenyl)quinoxaline
CID 59718125
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
4-(4-octoxyphenyl)-5-pentyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene
CID 102493782
5,6-dibromo-2,3-bis(4-octoxyphenyl)quinoxaline
CID 174756097
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-di(tetradecoxy)benzene
CID 57023723
5,8-dibromo-2-(4-butoxyphenyl)-3-(4-butylphenyl)quinoxaline
CID 71294579
1,4-dipentoxybenzene
CID 18314717
1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene
CID 102394345
1-methoxy-4-tetradecoxybenzene
CID 91712423
3,6-bis(4-decoxyphenyl)pyridazine
CID 101171713

Frequently Asked Questions

What is the IUPAC name of 4,7-dibromo-2-(4-hexoxyphenyl)-1-methylbenzimidazole?
The IUPAC name of 4,7-dibromo-2-(4-hexoxyphenyl)-1-methylbenzimidazole (CID 102108778) is 4,7-dibromo-2-(4-hexoxyphenyl)-1-methylbenzimidazole.
What is the SMILES notation for 4,7-dibromo-2-(4-hexoxyphenyl)-1-methylbenzimidazole?
The canonical SMILES for 4,7-dibromo-2-(4-hexoxyphenyl)-1-methylbenzimidazole is CCCCCCOc1ccc(-c2nc3c(Br)ccc(Br)c3n2C)cc1.
What is the InChIKey of 4,7-dibromo-2-(4-hexoxyphenyl)-1-methylbenzimidazole?
The InChIKey is IPOOSXKDBIXSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Br2N2O/c1-3-4-5-6-13-25-15-9-7-14(8-10-15)20-23-18-16(21)11-12-17(22)19(18)24(20)2/h7-12H,3-6,13H2,1-2H3.
What are the key properties of 4,7-dibromo-2-(4-hexoxyphenyl)-1-methylbenzimidazole?
4,7-dibromo-2-(4-hexoxyphenyl)-1-methylbenzimidazole has a molecular weight of 466.22 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dibromo-2-(4-hexoxyphenyl)-1-methylbenzimidazole is sourced from PubChem (CID 102108778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).