2-[4-bromo-5-[[2-(2-hydroxyethoxy)phenoxy]methyl]-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol

C28H31BrN2O5 — CID 143098515

IUPAC2-[4-bromo-5-[[2-(2-hydroxyethoxy)phenoxy]methyl]-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol
SMILESCOc1cc(COc2ccccc2OCCO)c(Br)c2nc(-c3ccc(C(C)C)cc3)n(CCO)c12
InChIInChI=1S/C28H31BrN2O5/c1-18(2)19-8-10-20(11-9-19)28-30-26-25(29)21(16-24(34-3)27(26)31(28)12-13-32)17-36-23-7-5-4-6-22(23)35-15-14-33/h4-11,16,18,32-33H,12-15,17H2,1-3H3
InChIKeyPUZNQOOJBZNHCE-UHFFFAOYSA-N
MW555.47 g/mol
LogP5.54
Rot. Bonds11

About 2-[4-bromo-5-[[2-(2-hydroxyethoxy)phenoxy]methyl]-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol

2-[4-bromo-5-[[2-(2-hydroxyethoxy)phenoxy]methyl]-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol (PubChem CID 143098515) has the molecular formula C28H31BrN2O5 and a molecular weight of 555.47 g/mol. Its IUPAC name is 2-[4-bromo-5-[[2-(2-hydroxyethoxy)phenoxy]methyl]-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-bromo-5-[[2-(2-hydroxyethoxy)phenoxy]methyl]-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol
PubChem CID143098515
Molecular FormulaC28H31BrN2O5
Molecular Weight555.47 g/mol
Exact Mass554.14
IUPAC Name2-[4-bromo-5-[[2-(2-hydroxyethoxy)phenoxy]methyl]-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol
SMILESCOc1cc(COc2ccccc2OCCO)c(Br)c2nc(-c3ccc(C(C)C)cc3)n(CCO)c12
InChIInChI=1S/C28H31BrN2O5/c1-18(2)19-8-10-20(11-9-19)28-30-26-25(29)21(16-24(34-3)27(26)31(28)12-13-32)17-36-23-7-5-4-6-22(23)35-15-14-33/h4-11,16,18,32-33H,12-15,17H2,1-3H3
InChIKeyPUZNQOOJBZNHCE-UHFFFAOYSA-N
XLogP5.54
TPSA85.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.47
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-bromo-5-(indazol-1-ylmethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol
CID 11785692
2-[4-bromo-7-methoxy-5-[(4-methylpyrazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol
CID 143078966
3-[4-bromo-1-(2-hydroxyethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-5-yl]benzonitrile
CID 143079079
4-bromo-7-methoxy-1-(2-methoxyethyl)-5-phenylsulfanyl-2-(4-propan-2-ylphenyl)benzimidazole
CID 11352750
2-[5-[hydroxy-(2-methoxyphenyl)methyl]-4-iodo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol
CID 143078917
4-bromo-5-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole
CID 11786197
4-bromo-5-[(3,5-difluorophenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole
CID 11752881
4-bromo-7-methoxy-1-(2-methoxyethyl)-5-phenyl-2-(4-propan-2-ylphenyl)benzimidazole;4,7-dibromo-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole
CID 160703959
2-[4-ethylsulfanyl-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol
CID 143079019
4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole
CID 11281119
4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole
CID 59479384
7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinyl-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole
CID 24753707

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-[[2-(2-hydroxyethoxy)phenoxy]methyl]-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol?
The IUPAC name of 2-[4-bromo-5-[[2-(2-hydroxyethoxy)phenoxy]methyl]-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol (CID 143098515) is 2-[4-bromo-5-[[2-(2-hydroxyethoxy)phenoxy]methyl]-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-bromo-5-[[2-(2-hydroxyethoxy)phenoxy]methyl]-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol?
The canonical SMILES for 2-[4-bromo-5-[[2-(2-hydroxyethoxy)phenoxy]methyl]-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol is COc1cc(COc2ccccc2OCCO)c(Br)c2nc(-c3ccc(C(C)C)cc3)n(CCO)c12.
What is the InChIKey of 2-[4-bromo-5-[[2-(2-hydroxyethoxy)phenoxy]methyl]-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol?
The InChIKey is PUZNQOOJBZNHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN2O5/c1-18(2)19-8-10-20(11-9-19)28-30-26-25(29)21(16-24(34-3)27(26)31(28)12-13-32)17-36-23-7-5-4-6-22(23)35-15-14-33/h4-11,16,18,32-33H,12-15,17H2,1-3H3.
What are the key properties of 2-[4-bromo-5-[[2-(2-hydroxyethoxy)phenoxy]methyl]-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol?
2-[4-bromo-5-[[2-(2-hydroxyethoxy)phenoxy]methyl]-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol has a molecular weight of 555.47 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-[[2-(2-hydroxyethoxy)phenoxy]methyl]-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol is sourced from PubChem (CID 143098515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).