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

C45H47Br3N4O3 — CID 160703959

IUPAC4-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
SMILESCOCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(-c3ccccc3)cc(OC)c21.COCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)ccc(Br)c21
InChIInChI=1S/C26H27BrN2O2.C19H20Br2N2O/c1-17(2)18-10-12-20(13-11-18)26-28-24-23(27)21(19-8-6-5-7-9-19)16-22(31-4)25(24)29(26)14-15-30-3;1-12(2)13-4-6-14(7-5-13)19-22-17-15(20)8-9-16(21)18(17)23(19)10-11-24-3/h5-13,16-17H,14-15H2,1-4H3;4-9,12H,10-11H2,1-3H3
InChIKeyRQZALPAVJLWNMW-UHFFFAOYSA-N
MW931.61 g/mol
LogP12.91
Rot. Bonds12

About 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

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 (PubChem CID 160703959) has the molecular formula C45H47Br3N4O3 and a molecular weight of 931.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID160703959
Molecular FormulaC45H47Br3N4O3
Molecular Weight931.61 g/mol
Exact Mass928.12
IUPAC Name4-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
SMILESCOCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(-c3ccccc3)cc(OC)c21.COCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)ccc(Br)c21
InChIInChI=1S/C26H27BrN2O2.C19H20Br2N2O/c1-17(2)18-10-12-20(13-11-18)26-28-24-23(27)21(19-8-6-5-7-9-19)16-22(31-4)25(24)29(26)14-15-30-3;1-12(2)13-4-6-14(7-5-13)19-22-17-15(20)8-9-16(21)18(17)23(19)10-11-24-3/h5-13,16-17H,14-15H2,1-4H3;4-9,12H,10-11H2,1-3H3
InChIKeyRQZALPAVJLWNMW-UHFFFAOYSA-N
XLogP12.91
TPSA63.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.61
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole
CID 11281119
4-bromo-7-methoxy-1-(2-methoxyethyl)-5-phenylsulfanyl-2-(4-propan-2-ylphenyl)benzimidazole
CID 11352750
3-[4-bromo-1-(2-hydroxyethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-5-yl]benzonitrile
CID 143079079
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
2-[4-bromo-5-[[2-(2-hydroxyethoxy)phenoxy]methyl]-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol
CID 143098515
2-[4-bromo-5-(indazol-1-ylmethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol
CID 11785692
4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole
CID 59479384
2-[5-[hydroxy-(2-methoxyphenyl)methyl]-4-iodo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol
CID 143078917
2-[4-bromo-7-methoxy-5-[(4-methylpyrazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol
CID 143078966
7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinyl-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole
CID 24753707
5-[(2-ethoxy-3-pyridinyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole
CID 24753710

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(-c3ccccc3)cc(OC)c21.COCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)ccc(Br)c21.
What is the InChIKey of 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?
The InChIKey is RQZALPAVJLWNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O2.C19H20Br2N2O/c1-17(2)18-10-12-20(13-11-18)26-28-24-23(27)21(19-8-6-5-7-9-19)16-22(31-4)25(24)29(26)14-15-30-3;1-12(2)13-4-6-14(7-5-13)19-22-17-15(20)8-9-16(21)18(17)23(19)10-11-24-3/h5-13,16-17H,14-15H2,1-4H3;4-9,12H,10-11H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 931.61 g/mol, XLogP of 12.91, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160703959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).