ethyl 2-[(4-tert-butylphenoxy)methyl]-1-ethylbenzimidazole-5-carboxylate

C23H28N2O3 — CID 4291889

IUPACethyl 2-[(4-tert-butylphenoxy)methyl]-1-ethylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(COc1ccc(C(C)(C)C)cc1)n2CC
InChIInChI=1S/C23H28N2O3/c1-6-25-20-13-8-16(22(26)27-7-2)14-19(20)24-21(25)15-28-18-11-9-17(10-12-18)23(3,4)5/h8-14H,6-7,15H2,1-5H3
InChIKeyWJUUQOKBVDYNAQ-UHFFFAOYSA-N
MW380.49 g/mol
LogP5.11
Rot. Bonds6

About ethyl 2-[(4-tert-butylphenoxy)methyl]-1-ethylbenzimidazole-5-carboxylate

ethyl 2-[(4-tert-butylphenoxy)methyl]-1-ethylbenzimidazole-5-carboxylate (PubChem CID 4291889) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is ethyl 2-[(4-tert-butylphenoxy)methyl]-1-ethylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-tert-butylphenoxy)methyl]-1-ethylbenzimidazole-5-carboxylate
PubChem CID4291889
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Nameethyl 2-[(4-tert-butylphenoxy)methyl]-1-ethylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(COc1ccc(C(C)(C)C)cc1)n2CC
InChIInChI=1S/C23H28N2O3/c1-6-25-20-13-8-16(22(26)27-7-2)14-19(20)24-21(25)15-28-18-11-9-17(10-12-18)23(3,4)5/h8-14H,6-7,15H2,1-5H3
InChIKeyWJUUQOKBVDYNAQ-UHFFFAOYSA-N
XLogP5.11
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-tert-butylphenoxy)methyl]-1-ethylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[(4-tert-butylphenoxy)methyl]-1-ethylbenzimidazole-5-carboxylate (CID 4291889) is ethyl 2-[(4-tert-butylphenoxy)methyl]-1-ethylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(4-tert-butylphenoxy)methyl]-1-ethylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(4-tert-butylphenoxy)methyl]-1-ethylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(COc1ccc(C(C)(C)C)cc1)n2CC.
What is the InChIKey of ethyl 2-[(4-tert-butylphenoxy)methyl]-1-ethylbenzimidazole-5-carboxylate?
The InChIKey is WJUUQOKBVDYNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-6-25-20-13-8-16(22(26)27-7-2)14-19(20)24-21(25)15-28-18-11-9-17(10-12-18)23(3,4)5/h8-14H,6-7,15H2,1-5H3.
What are the key properties of ethyl 2-[(4-tert-butylphenoxy)methyl]-1-ethylbenzimidazole-5-carboxylate?
ethyl 2-[(4-tert-butylphenoxy)methyl]-1-ethylbenzimidazole-5-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-tert-butylphenoxy)methyl]-1-ethylbenzimidazole-5-carboxylate is sourced from PubChem (CID 4291889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).