methyl 2-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate

C28H30N2O3 — CID 45269362

IUPACmethyl 2-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1ccc(C(C)(C)C)cc1)n2CCc1ccc(OC)cc1
InChIInChI=1S/C28H30N2O3/c1-28(2,3)22-11-8-20(9-12-22)26-29-24-18-21(27(31)33-5)10-15-25(24)30(26)17-16-19-6-13-23(32-4)14-7-19/h6-15,18H,16-17H2,1-5H3
InChIKeyWQDVXAWGEOGEPC-UHFFFAOYSA-N
MW442.56 g/mol
LogP6.04
Rot. Bonds6

About methyl 2-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate

methyl 2-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate (PubChem CID 45269362) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is methyl 2-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
PubChem CID45269362
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Namemethyl 2-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1ccc(C(C)(C)C)cc1)n2CCc1ccc(OC)cc1
InChIInChI=1S/C28H30N2O3/c1-28(2,3)22-11-8-20(9-12-22)26-29-24-18-21(27(31)33-5)10-15-25(24)30(26)17-16-19-6-13-23(32-4)14-7-19/h6-15,18H,16-17H2,1-5H3
InChIKeyWQDVXAWGEOGEPC-UHFFFAOYSA-N
XLogP6.04
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate (CID 45269362) is methyl 2-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(-c1ccc(C(C)(C)C)cc1)n2CCc1ccc(OC)cc1.
What is the InChIKey of methyl 2-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate?
The InChIKey is WQDVXAWGEOGEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-28(2,3)22-11-8-20(9-12-22)26-29-24-18-21(27(31)33-5)10-15-25(24)30(26)17-16-19-6-13-23(32-4)14-7-19/h6-15,18H,16-17H2,1-5H3.
What are the key properties of methyl 2-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate?
methyl 2-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate has a molecular weight of 442.56 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 45269362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).