ethyl 4-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]butanoate

C20H22N2O4 — CID 103597171

IUPACethyl 4-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(-c2nc3ccc(OC)cc3[nH]2)cc1
InChIInChI=1S/C20H22N2O4/c1-3-25-19(23)5-4-12-26-15-8-6-14(7-9-15)20-21-17-11-10-16(24-2)13-18(17)22-20/h6-11,13H,3-5,12H2,1-2H3,(H,21,22)
InChIKeyHZBQJTYNJBMANQ-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.96
Rot. Bonds8

About ethyl 4-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]butanoate

ethyl 4-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]butanoate (PubChem CID 103597171) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is ethyl 4-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]butanoate
PubChem CID103597171
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Nameethyl 4-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(-c2nc3ccc(OC)cc3[nH]2)cc1
InChIInChI=1S/C20H22N2O4/c1-3-25-19(23)5-4-12-26-15-8-6-14(7-9-15)20-21-17-11-10-16(24-2)13-18(17)22-20/h6-11,13H,3-5,12H2,1-2H3,(H,21,22)
InChIKeyHZBQJTYNJBMANQ-UHFFFAOYSA-N
XLogP3.96
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
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-[4-(6-fluoro-1H-benzimidazol-2-yl)phenoxy]butanoate
CID 103597145
ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate
CID 134694491
4-(6-methoxy-1H-benzimidazol-2-yl)benzoate
CID 86674000
2-(3-butoxyphenyl)-6-methoxy-1H-benzimidazole
CID 110538781
methyl 2-(4-propoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902829
4-[[2-[4-[6-(4-amino-4-iminobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanimidamide
CID 138648896
2-[4-(4-dodecoxyphenyl)phenyl]-6-methyl-1H-benzimidazole
CID 102447965
4-(6-propoxy-1H-benzimidazol-2-yl)aniline
CID 82331892
ethyl 6-[6-(6-methoxy-1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate
CID 11743593
ethyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate
CID 18078306
ethyl 4-(2-formyl-5-methoxyphenoxy)butanoate
CID 146282312
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]butanoate?
The IUPAC name of ethyl 4-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]butanoate (CID 103597171) is ethyl 4-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]butanoate?
The canonical SMILES for ethyl 4-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]butanoate is CCOC(=O)CCCOc1ccc(-c2nc3ccc(OC)cc3[nH]2)cc1.
What is the InChIKey of ethyl 4-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]butanoate?
The InChIKey is HZBQJTYNJBMANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-3-25-19(23)5-4-12-26-15-8-6-14(7-9-15)20-21-17-11-10-16(24-2)13-18(17)22-20/h6-11,13H,3-5,12H2,1-2H3,(H,21,22).
What are the key properties of ethyl 4-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]butanoate?
ethyl 4-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]butanoate has a molecular weight of 354.41 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]butanoate is sourced from PubChem (CID 103597171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).