ethyl 4-[4-[imidazol-1-yl(phenyl)methyl]phenoxy]butanoate

C22H24N2O3 — CID 139612850

IUPACethyl 4-[4-[imidazol-1-yl(phenyl)methyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(C(c2ccccc2)n2ccnc2)cc1
InChIInChI=1S/C22H24N2O3/c1-2-26-21(25)9-6-16-27-20-12-10-19(11-13-20)22(24-15-14-23-17-24)18-7-4-3-5-8-18/h3-5,7-8,10-15,17,22H,2,6,9,16H2,1H3
InChIKeyJHHJZBSSYZIOKV-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.24
Rot. Bonds9

About ethyl 4-[4-[imidazol-1-yl(phenyl)methyl]phenoxy]butanoate

ethyl 4-[4-[imidazol-1-yl(phenyl)methyl]phenoxy]butanoate (PubChem CID 139612850) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is ethyl 4-[4-[imidazol-1-yl(phenyl)methyl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[imidazol-1-yl(phenyl)methyl]phenoxy]butanoate
PubChem CID139612850
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Nameethyl 4-[4-[imidazol-1-yl(phenyl)methyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(C(c2ccccc2)n2ccnc2)cc1
InChIInChI=1S/C22H24N2O3/c1-2-26-21(25)9-6-16-27-20-12-10-19(11-13-20)22(24-15-14-23-17-24)18-7-4-3-5-8-18/h3-5,7-8,10-15,17,22H,2,6,9,16H2,1H3
InChIKeyJHHJZBSSYZIOKV-UHFFFAOYSA-N
XLogP4.24
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.24
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

1-benzhydrylimidazole;hydrobromide
CID 174865219
ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate
CID 154694040
ethyl 4-[4-(phenylmethoxymethyl)phenoxy]butanoate
CID 22340613
ethyl 5-[(E)-(3-imidazol-1-yl-4-phenylbutan-2-ylidene)amino]oxypentanoate
CID 10360985
ethyl 3-phenoxypropanoate;hydrochloride
CID 172712926
ethyl 5-[(E)-[(2R)-2-imidazol-1-yl-1,3-diphenylpropylidene]amino]oxypentanoate
CID 10982669
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
ethyl 4-[3-[2-(3-benzhydryl-6-oxopyridazin-1-yl)ethoxy]phenoxy]butanoate
CID 68535459
diethyl 2-imidazol-1-ylpropanedioate
CID 12742662
ethyl 4-[5-[amino(phenyl)methyl]imidazol-1-yl]butanoate
CID 114706337
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164
3-[4-(butoxymethoxy)phenyl]-3-imidazol-1-ylpropanoic acid
CID 135232097

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[imidazol-1-yl(phenyl)methyl]phenoxy]butanoate?
The IUPAC name of ethyl 4-[4-[imidazol-1-yl(phenyl)methyl]phenoxy]butanoate (CID 139612850) is ethyl 4-[4-[imidazol-1-yl(phenyl)methyl]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[4-[imidazol-1-yl(phenyl)methyl]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[4-[imidazol-1-yl(phenyl)methyl]phenoxy]butanoate is CCOC(=O)CCCOc1ccc(C(c2ccccc2)n2ccnc2)cc1.
What is the InChIKey of ethyl 4-[4-[imidazol-1-yl(phenyl)methyl]phenoxy]butanoate?
The InChIKey is JHHJZBSSYZIOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-2-26-21(25)9-6-16-27-20-12-10-19(11-13-20)22(24-15-14-23-17-24)18-7-4-3-5-8-18/h3-5,7-8,10-15,17,22H,2,6,9,16H2,1H3.
What are the key properties of ethyl 4-[4-[imidazol-1-yl(phenyl)methyl]phenoxy]butanoate?
ethyl 4-[4-[imidazol-1-yl(phenyl)methyl]phenoxy]butanoate has a molecular weight of 364.45 g/mol, XLogP of 4.24, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[imidazol-1-yl(phenyl)methyl]phenoxy]butanoate is sourced from PubChem (CID 139612850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).