bis[2-[2-ethyl-1-[4-(2-hydroxyethyl)phenyl]benzimidazol-5-yl]phenyl]methanone

C47H42N4O3 — CID 174454571

IUPACbis[2-[2-ethyl-1-[4-(2-hydroxyethyl)phenyl]benzimidazol-5-yl]phenyl]methanone
SMILESCCc1nc2cc(-c3ccccc3C(=O)c3ccccc3-c3ccc4c(c3)nc(CC)n4-c3ccc(CCO)cc3)ccc2n1-c1ccc(CCO)cc1
InChIInChI=1S/C47H42N4O3/c1-3-45-48-41-29-33(17-23-43(41)50(45)35-19-13-31(14-20-35)25-27-52)37-9-5-7-11-39(37)47(54)40-12-8-6-10-38(40)34-18-24-44-42(30-34)49-46(4-2)51(44)36-21-15-32(16-22-36)26-28-53/h5-24,29-30,52-53H,3-4,25-28H2,1-2H3
InChIKeyNKOCKAKDQYXIKY-UHFFFAOYSA-N
MW710.88 g/mol
LogP9.12
Rot. Bonds12

About bis[2-[2-ethyl-1-[4-(2-hydroxyethyl)phenyl]benzimidazol-5-yl]phenyl]methanone

bis[2-[2-ethyl-1-[4-(2-hydroxyethyl)phenyl]benzimidazol-5-yl]phenyl]methanone (PubChem CID 174454571) has the molecular formula C47H42N4O3 and a molecular weight of 710.88 g/mol. Its IUPAC name is bis[2-[2-ethyl-1-[4-(2-hydroxyethyl)phenyl]benzimidazol-5-yl]phenyl]methanone.

Molecular Properties

Compound Namebis[2-[2-ethyl-1-[4-(2-hydroxyethyl)phenyl]benzimidazol-5-yl]phenyl]methanone
PubChem CID174454571
Molecular FormulaC47H42N4O3
Molecular Weight710.88 g/mol
Exact Mass710.33
IUPAC Namebis[2-[2-ethyl-1-[4-(2-hydroxyethyl)phenyl]benzimidazol-5-yl]phenyl]methanone
SMILESCCc1nc2cc(-c3ccccc3C(=O)c3ccccc3-c3ccc4c(c3)nc(CC)n4-c3ccc(CCO)cc3)ccc2n1-c1ccc(CCO)cc1
InChIInChI=1S/C47H42N4O3/c1-3-45-48-41-29-33(17-23-43(41)50(45)35-19-13-31(14-20-35)25-27-52)37-9-5-7-11-39(37)47(54)40-12-8-6-10-38(40)34-18-24-44-42(30-34)49-46(4-2)51(44)36-21-15-32(16-22-36)26-28-53/h5-24,29-30,52-53H,3-4,25-28H2,1-2H3
InChIKeyNKOCKAKDQYXIKY-UHFFFAOYSA-N
XLogP9.12
TPSA93.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.88
LogP ≤ 59.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Telmisartan
CID 65999
4'-[[2-n-Propyl-6-(1-methylbenzimidazol-2-yl)-benzimidazol-1-yl]methyl]biphenyl-2-carboxylic acid
CID 10051708
Telmisartan methyl ester
CID 11497808
2-[4-[(5-Benzoyl-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 49864014
2-[4-[(6-Benzoyl-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 49864015
4-[4-[[4-Methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylic acid
CID 59984617
2-[4-[[5-[Hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 49864025
2-[4-[[6-[Hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 49864026
4-(5,5,8,8-Tetramethyl-3-phenyl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid
CID 10477453
4'-[(2-Ethyl-4-methyl-6-(1-methyl-5-fluoro-benzimidazol-2-yl)-benzimidazol-1-yl)-methyl]-biphenyl-2-carboxylic Acid
CID 9849492
Telmisartan Hydrochloride
CID 11956638
2-[4-[[6-(1,5-Dimethyl-4-phenylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 23356765

Frequently Asked Questions

What is the IUPAC name of bis[2-[2-ethyl-1-[4-(2-hydroxyethyl)phenyl]benzimidazol-5-yl]phenyl]methanone?
The IUPAC name of bis[2-[2-ethyl-1-[4-(2-hydroxyethyl)phenyl]benzimidazol-5-yl]phenyl]methanone (CID 174454571) is bis[2-[2-ethyl-1-[4-(2-hydroxyethyl)phenyl]benzimidazol-5-yl]phenyl]methanone.
What is the SMILES notation for bis[2-[2-ethyl-1-[4-(2-hydroxyethyl)phenyl]benzimidazol-5-yl]phenyl]methanone?
The canonical SMILES for bis[2-[2-ethyl-1-[4-(2-hydroxyethyl)phenyl]benzimidazol-5-yl]phenyl]methanone is CCc1nc2cc(-c3ccccc3C(=O)c3ccccc3-c3ccc4c(c3)nc(CC)n4-c3ccc(CCO)cc3)ccc2n1-c1ccc(CCO)cc1.
What is the InChIKey of bis[2-[2-ethyl-1-[4-(2-hydroxyethyl)phenyl]benzimidazol-5-yl]phenyl]methanone?
The InChIKey is NKOCKAKDQYXIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42N4O3/c1-3-45-48-41-29-33(17-23-43(41)50(45)35-19-13-31(14-20-35)25-27-52)37-9-5-7-11-39(37)47(54)40-12-8-6-10-38(40)34-18-24-44-42(30-34)49-46(4-2)51(44)36-21-15-32(16-22-36)26-28-53/h5-24,29-30,52-53H,3-4,25-28H2,1-2H3.
What are the key properties of bis[2-[2-ethyl-1-[4-(2-hydroxyethyl)phenyl]benzimidazol-5-yl]phenyl]methanone?
bis[2-[2-ethyl-1-[4-(2-hydroxyethyl)phenyl]benzimidazol-5-yl]phenyl]methanone has a molecular weight of 710.88 g/mol, XLogP of 9.12, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[2-ethyl-1-[4-(2-hydroxyethyl)phenyl]benzimidazol-5-yl]phenyl]methanone is sourced from PubChem (CID 174454571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).