ethyl 11-[1-(2,4-dimethylphenyl)-2-imidazol-1-ylethoxy]undecanoate

C26H40N2O3 — CID 142869410

IUPACethyl 11-[1-(2,4-dimethylphenyl)-2-imidazol-1-ylethoxy]undecanoate
SMILESCCOC(=O)CCCCCCCCCCOC(Cn1ccnc1)c1ccc(C)cc1C
InChIInChI=1S/C26H40N2O3/c1-4-30-26(29)13-11-9-7-5-6-8-10-12-18-31-25(20-28-17-16-27-21-28)24-15-14-22(2)19-23(24)3/h14-17,19,21,25H,4-13,18,20H2,1-3H3
InChIKeyFGZBFVWDLJVCKR-UHFFFAOYSA-N
MW428.62 g/mol
LogP6.33
Rot. Bonds16

About ethyl 11-[1-(2,4-dimethylphenyl)-2-imidazol-1-ylethoxy]undecanoate

ethyl 11-[1-(2,4-dimethylphenyl)-2-imidazol-1-ylethoxy]undecanoate (PubChem CID 142869410) has the molecular formula C26H40N2O3 and a molecular weight of 428.62 g/mol. Its IUPAC name is ethyl 11-[1-(2,4-dimethylphenyl)-2-imidazol-1-ylethoxy]undecanoate.

Molecular Properties

Compound Nameethyl 11-[1-(2,4-dimethylphenyl)-2-imidazol-1-ylethoxy]undecanoate
PubChem CID142869410
Molecular FormulaC26H40N2O3
Molecular Weight428.62 g/mol
Exact Mass428.30
IUPAC Nameethyl 11-[1-(2,4-dimethylphenyl)-2-imidazol-1-ylethoxy]undecanoate
SMILESCCOC(=O)CCCCCCCCCCOC(Cn1ccnc1)c1ccc(C)cc1C
InChIInChI=1S/C26H40N2O3/c1-4-30-26(29)13-11-9-7-5-6-8-10-12-18-31-25(20-28-17-16-27-21-28)24-15-14-22(2)19-23(24)3/h14-17,19,21,25H,4-13,18,20H2,1-3H3
InChIKeyFGZBFVWDLJVCKR-UHFFFAOYSA-N
XLogP6.33
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 56.33
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 6-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]hexanoate
CID 139779356
9-(2-imidazol-1-yl-1-phenylethoxy)nonan-2-one
CID 142869426
propyl 8-imidazol-1-yloctanoate
CID 54366798
[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanoate
CID 21422355
ethyl 3-(1-imidazol-1-ylpropan-2-ylamino)propanoate
CID 61479265
ethyl 5-(3-imidazol-1-ylpropylsulfanyl)pentanoate
CID 154764766
ethyl 6-(2-fluoro-5-methylphenoxy)hexanoate
CID 64855551
1-imidazol-1-ylpropan-2-yl docosanoate
CID 69025225
1-(2,4-dimethylphenyl)-N-(2-imidazol-1-ylethyl)ethanamine
CID 61326541
N-[(1R)-1-(2,4-dimethylphenyl)propyl]-4-(imidazol-1-ylmethyl)benzamide
CID 94014126
nonyl 8-(3-imidazol-1-ylpropylamino)octanoate
CID 177020233
1-[2-(2,4-dichlorophenyl)-2-pent-4-enoxyethyl]imidazole
CID 3009148

Frequently Asked Questions

What is the IUPAC name of ethyl 11-[1-(2,4-dimethylphenyl)-2-imidazol-1-ylethoxy]undecanoate?
The IUPAC name of ethyl 11-[1-(2,4-dimethylphenyl)-2-imidazol-1-ylethoxy]undecanoate (CID 142869410) is ethyl 11-[1-(2,4-dimethylphenyl)-2-imidazol-1-ylethoxy]undecanoate.
What is the SMILES notation for ethyl 11-[1-(2,4-dimethylphenyl)-2-imidazol-1-ylethoxy]undecanoate?
The canonical SMILES for ethyl 11-[1-(2,4-dimethylphenyl)-2-imidazol-1-ylethoxy]undecanoate is CCOC(=O)CCCCCCCCCCOC(Cn1ccnc1)c1ccc(C)cc1C.
What is the InChIKey of ethyl 11-[1-(2,4-dimethylphenyl)-2-imidazol-1-ylethoxy]undecanoate?
The InChIKey is FGZBFVWDLJVCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O3/c1-4-30-26(29)13-11-9-7-5-6-8-10-12-18-31-25(20-28-17-16-27-21-28)24-15-14-22(2)19-23(24)3/h14-17,19,21,25H,4-13,18,20H2,1-3H3.
What are the key properties of ethyl 11-[1-(2,4-dimethylphenyl)-2-imidazol-1-ylethoxy]undecanoate?
ethyl 11-[1-(2,4-dimethylphenyl)-2-imidazol-1-ylethoxy]undecanoate has a molecular weight of 428.62 g/mol, XLogP of 6.33, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-[1-(2,4-dimethylphenyl)-2-imidazol-1-ylethoxy]undecanoate is sourced from PubChem (CID 142869410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).