[2-[2-(4-ethoxyphenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

C25H30N2O6S — CID 19813156

IUPAC[2-[2-(4-ethoxyphenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCCOc1ccc(CCC2(Cn3ccnc3)OCC(COS(=O)(=O)c3ccc(C)cc3)O2)cc1
InChIInChI=1S/C25H30N2O6S/c1-3-30-22-8-6-21(7-9-22)12-13-25(18-27-15-14-26-19-27)31-16-23(33-25)17-32-34(28,29)24-10-4-20(2)5-11-24/h4-11,14-15,19,23H,3,12-13,16-18H2,1-2H3
InChIKeyWZNXIMDXDCPVQF-UHFFFAOYSA-N
MW486.59 g/mol
LogP3.74
Rot. Bonds11

About [2-[2-(4-ethoxyphenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

[2-[2-(4-ethoxyphenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 19813156) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is [2-[2-(4-ethoxyphenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[2-(4-ethoxyphenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID19813156
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC Name[2-[2-(4-ethoxyphenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCCOc1ccc(CCC2(Cn3ccnc3)OCC(COS(=O)(=O)c3ccc(C)cc3)O2)cc1
InChIInChI=1S/C25H30N2O6S/c1-3-30-22-8-6-21(7-9-22)12-13-25(18-27-15-14-26-19-27)31-16-23(33-25)17-32-34(28,29)24-10-4-20(2)5-11-24/h4-11,14-15,19,23H,3,12-13,16-18H2,1-2H3
InChIKeyWZNXIMDXDCPVQF-UHFFFAOYSA-N
XLogP3.74
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2S,4S)-2-[2-(4-ethoxyphenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 54457962
[2-(imidazol-1-ylmethyl)-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 20507872
[(2S,4R)-2-[3-(3,5-dipropoxyphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 18648481
[(2S,4S)-2-[3-(3,5-dimethylphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 54316457
[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 18648489
1-[[2-[2-(4-methylphenyl)ethyl]-4-[(2,4,6-trimethylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507931
1-[[4-[(3-chlorophenoxy)methyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507984
1-[[4-[[4-(4-chlorophenyl)phenoxy]methyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507834
4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-N-methylaniline
CID 19813133
1-[[2-[2-(4-bromophenyl)ethyl]-4-[(4-methylphenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508004
1-[[2-[2-(4-methylphenyl)ethyl]-4-(2-methylpropyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 20547859
1-[[2-[2-(4-tert-butylphenyl)ethyl]-4-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508053

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-ethoxyphenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [2-[2-(4-ethoxyphenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (CID 19813156) is [2-[2-(4-ethoxyphenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[2-(4-ethoxyphenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [2-[2-(4-ethoxyphenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is CCOc1ccc(CCC2(Cn3ccnc3)OCC(COS(=O)(=O)c3ccc(C)cc3)O2)cc1.
What is the InChIKey of [2-[2-(4-ethoxyphenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is WZNXIMDXDCPVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-3-30-22-8-6-21(7-9-22)12-13-25(18-27-15-14-26-19-27)31-16-23(33-25)17-32-34(28,29)24-10-4-20(2)5-11-24/h4-11,14-15,19,23H,3,12-13,16-18H2,1-2H3.
What are the key properties of [2-[2-(4-ethoxyphenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
[2-[2-(4-ethoxyphenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 486.59 g/mol, XLogP of 3.74, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-ethoxyphenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 19813156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).