2-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]-6-methyl-1H-benzimidazole

C23H20Br2N2O2 — CID 19224715

IUPAC2-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]-6-methyl-1H-benzimidazole
SMILESCCOc1cc(-c2nc3ccc(C)cc3[nH]2)cc(Br)c1OCc1cccc(Br)c1
InChIInChI=1S/C23H20Br2N2O2/c1-3-28-21-12-16(23-26-19-8-7-14(2)9-20(19)27-23)11-18(25)22(21)29-13-15-5-4-6-17(24)10-15/h4-12H,3,13H2,1-2H3,(H,26,27)
InChIKeyFVMHQKDBKHFBCK-UHFFFAOYSA-N
MW516.23 g/mol
LogP7.04
Rot. Bonds6

About 2-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]-6-methyl-1H-benzimidazole

2-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]-6-methyl-1H-benzimidazole (PubChem CID 19224715) has the molecular formula C23H20Br2N2O2 and a molecular weight of 516.23 g/mol. Its IUPAC name is 2-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]-6-methyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]-6-methyl-1H-benzimidazole
PubChem CID19224715
Molecular FormulaC23H20Br2N2O2
Molecular Weight516.23 g/mol
Exact Mass513.99
IUPAC Name2-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]-6-methyl-1H-benzimidazole
SMILESCCOc1cc(-c2nc3ccc(C)cc3[nH]2)cc(Br)c1OCc1cccc(Br)c1
InChIInChI=1S/C23H20Br2N2O2/c1-3-28-21-12-16(23-26-19-8-7-14(2)9-20(19)27-23)11-18(25)22(21)29-13-15-5-4-6-17(24)10-15/h4-12H,3,13H2,1-2H3,(H,26,27)
InChIKeyFVMHQKDBKHFBCK-UHFFFAOYSA-N
XLogP7.04
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.23
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-4-butoxy-5-methoxyphenyl)-6-methyl-1H-benzimidazole
CID 19224673
2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-1H-benzimidazole
CID 19224676
2-(3,4-diethoxy-5-nitrophenyl)-6-methyl-1H-benzimidazole
CID 110536461
2-chloro-6-ethoxy-4-(6-methyl-1H-benzimidazol-2-yl)phenol
CID 136822282
2-(3-bromo-5-ethoxy-4-methoxyphenyl)-5,6-dimethoxy-1H-benzimidazole
CID 110532053
2-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-6-methyl-1H-benzimidazole
CID 19224790
6-methyl-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
CID 924719
[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methanamine
CID 43626842
2-(3-bromo-5-chloro-4-ethoxyphenyl)-1H-benzimidazole
CID 168554522
2-[2-bromo-6-methoxy-4-(6-methyl-1H-benzimidazol-2-yl)phenoxy]-1-morpholin-4-ylethanone
CID 19224692
6-methyl-2-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole
CID 20689909
2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-1H-benzimidazole
CID 110535118

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]-6-methyl-1H-benzimidazole?
The IUPAC name of 2-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]-6-methyl-1H-benzimidazole (CID 19224715) is 2-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]-6-methyl-1H-benzimidazole.
What is the SMILES notation for 2-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]-6-methyl-1H-benzimidazole?
The canonical SMILES for 2-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]-6-methyl-1H-benzimidazole is CCOc1cc(-c2nc3ccc(C)cc3[nH]2)cc(Br)c1OCc1cccc(Br)c1.
What is the InChIKey of 2-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]-6-methyl-1H-benzimidazole?
The InChIKey is FVMHQKDBKHFBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Br2N2O2/c1-3-28-21-12-16(23-26-19-8-7-14(2)9-20(19)27-23)11-18(25)22(21)29-13-15-5-4-6-17(24)10-15/h4-12H,3,13H2,1-2H3,(H,26,27).
What are the key properties of 2-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]-6-methyl-1H-benzimidazole?
2-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]-6-methyl-1H-benzimidazole has a molecular weight of 516.23 g/mol, XLogP of 7.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]-6-methyl-1H-benzimidazole is sourced from PubChem (CID 19224715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).