ethyl 4-[6-[1-(cyclohexylmethyl)benzimidazol-2-yl]naphthalen-2-yl]oxybutanoate

C30H34N2O3 — CID 151784782

IUPACethyl 4-[6-[1-(cyclohexylmethyl)benzimidazol-2-yl]naphthalen-2-yl]oxybutanoate
SMILESCCOC(=O)CCCOc1ccc2cc(-c3nc4ccccc4n3CC3CCCCC3)ccc2c1
InChIInChI=1S/C30H34N2O3/c1-2-34-29(33)13-8-18-35-26-17-16-23-19-25(15-14-24(23)20-26)30-31-27-11-6-7-12-28(27)32(30)21-22-9-4-3-5-10-22/h6-7,11-12,14-17,19-20,22H,2-5,8-10,13,18,21H2,1H3
InChIKeyRVJGWUZGXGGFFZ-UHFFFAOYSA-N
MW470.61 g/mol
LogP7.16
Rot. Bonds9

About ethyl 4-[6-[1-(cyclohexylmethyl)benzimidazol-2-yl]naphthalen-2-yl]oxybutanoate

ethyl 4-[6-[1-(cyclohexylmethyl)benzimidazol-2-yl]naphthalen-2-yl]oxybutanoate (PubChem CID 151784782) has the molecular formula C30H34N2O3 and a molecular weight of 470.61 g/mol. Its IUPAC name is ethyl 4-[6-[1-(cyclohexylmethyl)benzimidazol-2-yl]naphthalen-2-yl]oxybutanoate.

Molecular Properties

Compound Nameethyl 4-[6-[1-(cyclohexylmethyl)benzimidazol-2-yl]naphthalen-2-yl]oxybutanoate
PubChem CID151784782
Molecular FormulaC30H34N2O3
Molecular Weight470.61 g/mol
Exact Mass470.26
IUPAC Nameethyl 4-[6-[1-(cyclohexylmethyl)benzimidazol-2-yl]naphthalen-2-yl]oxybutanoate
SMILESCCOC(=O)CCCOc1ccc2cc(-c3nc4ccccc4n3CC3CCCCC3)ccc2c1
InChIInChI=1S/C30H34N2O3/c1-2-34-29(33)13-8-18-35-26-17-16-23-19-25(15-14-24(23)20-26)30-31-27-11-6-7-12-28(27)32(30)21-22-9-4-3-5-10-22/h6-7,11-12,14-17,19-20,22H,2-5,8-10,13,18,21H2,1H3
InChIKeyRVJGWUZGXGGFFZ-UHFFFAOYSA-N
XLogP7.16
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-phenylbenzimidazol-1-yl)butanoate
CID 155778333
ethyl 4-(2,3-diphenylbenzimidazol-5-yl)oxybutanoate
CID 15296815
N,N-dicyclohexyl-2-(2-naphthalen-2-ylbenzimidazol-1-yl)acetamide
CID 174570409
ethyl 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propanoate
CID 84571450
2-(4-methoxyphenyl)-1-(3-naphthalen-2-yloxypropyl)benzimidazole
CID 18879176
ethyl 2-[2-(3-methylphenyl)benzimidazol-1-yl]acetate
CID 17000863
1-(cyclopentylmethyl)-2-methylbenzimidazole
CID 112728278
2-(4-methoxyphenyl)-1-(2-naphthalen-2-yloxyethyl)benzimidazole
CID 18879179
ethyl 4-[6-(6-propan-2-ylsulfanyl-2-pyridinyl)naphthalen-2-yl]oxybutanoate
CID 121447242
2-methyl-5-[1-(piperidin-4-ylmethyl)benzimidazol-2-yl]aniline
CID 94756262
ethyl 5-[4-(1-benzyl-6-nitrobenzimidazol-2-yl)phenoxy]pentanoate
CID 139827146
[2-[9-(cyclobutylmethyl)carbazol-3-yl]-1-(2-methoxyethyl)benzimidazol-5-yl] hydrogen carbonate
CID 90202307

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[1-(cyclohexylmethyl)benzimidazol-2-yl]naphthalen-2-yl]oxybutanoate?
The IUPAC name of ethyl 4-[6-[1-(cyclohexylmethyl)benzimidazol-2-yl]naphthalen-2-yl]oxybutanoate (CID 151784782) is ethyl 4-[6-[1-(cyclohexylmethyl)benzimidazol-2-yl]naphthalen-2-yl]oxybutanoate.
What is the SMILES notation for ethyl 4-[6-[1-(cyclohexylmethyl)benzimidazol-2-yl]naphthalen-2-yl]oxybutanoate?
The canonical SMILES for ethyl 4-[6-[1-(cyclohexylmethyl)benzimidazol-2-yl]naphthalen-2-yl]oxybutanoate is CCOC(=O)CCCOc1ccc2cc(-c3nc4ccccc4n3CC3CCCCC3)ccc2c1.
What is the InChIKey of ethyl 4-[6-[1-(cyclohexylmethyl)benzimidazol-2-yl]naphthalen-2-yl]oxybutanoate?
The InChIKey is RVJGWUZGXGGFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O3/c1-2-34-29(33)13-8-18-35-26-17-16-23-19-25(15-14-24(23)20-26)30-31-27-11-6-7-12-28(27)32(30)21-22-9-4-3-5-10-22/h6-7,11-12,14-17,19-20,22H,2-5,8-10,13,18,21H2,1H3.
What are the key properties of ethyl 4-[6-[1-(cyclohexylmethyl)benzimidazol-2-yl]naphthalen-2-yl]oxybutanoate?
ethyl 4-[6-[1-(cyclohexylmethyl)benzimidazol-2-yl]naphthalen-2-yl]oxybutanoate has a molecular weight of 470.61 g/mol, XLogP of 7.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[1-(cyclohexylmethyl)benzimidazol-2-yl]naphthalen-2-yl]oxybutanoate is sourced from PubChem (CID 151784782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).