[2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate

C30H32N2O5 — CID 67756732

IUPAC[2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
SMILESCOc1cc2nc(CC3CCCCC3)n(Cc3ccc(-c4ccccc4OC(=O)O)cc3)c2cc1OC
InChIInChI=1S/C30H32N2O5/c1-35-27-17-24-25(18-28(27)36-2)32(29(31-24)16-20-8-4-3-5-9-20)19-21-12-14-22(15-13-21)23-10-6-7-11-26(23)37-30(33)34/h6-7,10-15,17-18,20H,3-5,8-9,16,19H2,1-2H3,(H,33,34)
InChIKeyHESNXDDFELTXIK-UHFFFAOYSA-N
MW500.60 g/mol
LogP6.95
Rot. Bonds8

About [2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate

[2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 67756732) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is [2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
PubChem CID67756732
Molecular FormulaC30H32N2O5
Molecular Weight500.60 g/mol
Exact Mass500.23
IUPAC Name[2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
SMILESCOc1cc2nc(CC3CCCCC3)n(Cc3ccc(-c4ccccc4OC(=O)O)cc3)c2cc1OC
InChIInChI=1S/C30H32N2O5/c1-35-27-17-24-25(18-28(27)36-2)32(29(31-24)16-20-8-4-3-5-9-20)19-21-12-14-22(15-13-21)23-10-6-7-11-26(23)37-30(33)34/h6-7,10-15,17-18,20H,3-5,8-9,16,19H2,1-2H3,(H,33,34)
InChIKeyHESNXDDFELTXIK-UHFFFAOYSA-N
XLogP6.95
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl [2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67755969
bis(1-[(4-fluorophenyl)methyl]-5,6-dimethoxy-2-(piperidin-4-ylmethyl)benzimidazole);oxalic acid
CID 70391591
tert-butyl 2-[4-[[2-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 15069176
tert-butyl [2-[4-[[5,6-dimethoxy-2-(3-methylbutyl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67756829
[2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67757642
[2-[4-[(2-butyl-5-hydroxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756345
[2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756136
[2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756150
[2-[4-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67910613
[2-[4-[[6-(3-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67692067
[2-[4-[[2-butyl-6-[(4-cyclohexylcyclohexanecarbonyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid
CID 67692148
[2-[4-[[2-butyl-6-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756491

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate (CID 67756732) is [2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate is COc1cc2nc(CC3CCCCC3)n(Cc3ccc(-c4ccccc4OC(=O)O)cc3)c2cc1OC.
What is the InChIKey of [2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
The InChIKey is HESNXDDFELTXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-35-27-17-24-25(18-28(27)36-2)32(29(31-24)16-20-8-4-3-5-9-20)19-21-12-14-22(15-13-21)23-10-6-7-11-26(23)37-30(33)34/h6-7,10-15,17-18,20H,3-5,8-9,16,19H2,1-2H3,(H,33,34).
What are the key properties of [2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
[2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 500.60 g/mol, XLogP of 6.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 67756732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).