methyl 2-[[5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazol-4-yl]methyl]benzoate

C26H26N2O2 — CID 139890855

IUPACmethyl 2-[[5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazol-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cc1c(C)c(C)cc2[nH]c(CCc3ccccc3)nc12
InChIInChI=1S/C26H26N2O2/c1-17-15-23-25(28-24(27-23)14-13-19-9-5-4-6-10-19)22(18(17)2)16-20-11-7-8-12-21(20)26(29)30-3/h4-12,15H,13-14,16H2,1-3H3,(H,27,28)
InChIKeyFVMIMXPEIIFZBK-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.34
Rot. Bonds6

About methyl 2-[[5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazol-4-yl]methyl]benzoate

methyl 2-[[5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazol-4-yl]methyl]benzoate (PubChem CID 139890855) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is methyl 2-[[5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazol-4-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazol-4-yl]methyl]benzoate
PubChem CID139890855
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Namemethyl 2-[[5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazol-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cc1c(C)c(C)cc2[nH]c(CCc3ccccc3)nc12
InChIInChI=1S/C26H26N2O2/c1-17-15-23-25(28-24(27-23)14-13-19-9-5-4-6-10-19)22(18(17)2)16-20-11-7-8-12-21(20)26(29)30-3/h4-12,15H,13-14,16H2,1-3H3,(H,27,28)
InChIKeyFVMIMXPEIIFZBK-UHFFFAOYSA-N
XLogP5.34
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-[[5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazol-4-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate
CID 115357526
methyl 2-(2-phenylethyl)benzoate
CID 59701000
[5,6-dimethyl-2-(3-phenylpropyl)-1H-benzimidazol-4-yl]-phenylmethanone
CID 22734822
tetrakis(5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazole);dihydrate
CID 139062819
methyl 2-benzyl-3H-benzimidazole-5-carboxylate
CID 4915686
methyl 2-[2-(2-methylphenyl)ethyl]benzoate
CID 118040129
ethyl 3-hydroxy-3-[6-hydroxy-2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoate
CID 22464950
methyl 2-(3-methylbutyl)-1H-benzimidazole-4-carboxylate
CID 113293359
methyl 2-[[2-(2-methylbenzoyl)phenyl]methyl]benzoate
CID 10545389
methyl 2-(1H-pyrazol-5-ylmethyl)benzoate
CID 90720137
N-methyl-2-(2-phenylethyl)-1H-imidazo[4,5-b]pyridin-5-amine
CID 79821248
methyl 2-[(3-methyl-4-oxoquinazolin-2-yl)methyl]benzoate
CID 23738534

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazol-4-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazol-4-yl]methyl]benzoate (CID 139890855) is methyl 2-[[5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazol-4-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazol-4-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazol-4-yl]methyl]benzoate is COC(=O)c1ccccc1Cc1c(C)c(C)cc2[nH]c(CCc3ccccc3)nc12.
What is the InChIKey of methyl 2-[[5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazol-4-yl]methyl]benzoate?
The InChIKey is FVMIMXPEIIFZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-17-15-23-25(28-24(27-23)14-13-19-9-5-4-6-10-19)22(18(17)2)16-20-11-7-8-12-21(20)26(29)30-3/h4-12,15H,13-14,16H2,1-3H3,(H,27,28).
What are the key properties of methyl 2-[[5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazol-4-yl]methyl]benzoate?
methyl 2-[[5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazol-4-yl]methyl]benzoate has a molecular weight of 398.51 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazol-4-yl]methyl]benzoate is sourced from PubChem (CID 139890855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).