1-[[2-[2-(4-tert-butylphenyl)ethyl]-4-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole

C26H31ClN2O3 — CID 20508053

IUPAC1-[[2-[2-(4-tert-butylphenyl)ethyl]-4-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCC(C)(C)c1ccc(CCC2(Cn3ccnc3)OCC(COc3ccc(Cl)cc3)O2)cc1
InChIInChI=1S/C26H31ClN2O3/c1-25(2,3)21-6-4-20(5-7-21)12-13-26(18-29-15-14-28-19-29)31-17-24(32-26)16-30-23-10-8-22(27)9-11-23/h4-11,14-15,19,24H,12-13,16-18H2,1-3H3
InChIKeyIUDDWSSFXFKMGZ-UHFFFAOYSA-N
MW455.00 g/mol
LogP5.66
Rot. Bonds8

About 1-[[2-[2-(4-tert-butylphenyl)ethyl]-4-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole

1-[[2-[2-(4-tert-butylphenyl)ethyl]-4-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 20508053) has the molecular formula C26H31ClN2O3 and a molecular weight of 455.00 g/mol. Its IUPAC name is 1-[[2-[2-(4-tert-butylphenyl)ethyl]-4-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[2-[2-(4-tert-butylphenyl)ethyl]-4-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID20508053
Molecular FormulaC26H31ClN2O3
Molecular Weight455.00 g/mol
Exact Mass454.20
IUPAC Name1-[[2-[2-(4-tert-butylphenyl)ethyl]-4-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCC(C)(C)c1ccc(CCC2(Cn3ccnc3)OCC(COc3ccc(Cl)cc3)O2)cc1
InChIInChI=1S/C26H31ClN2O3/c1-25(2,3)21-6-4-20(5-7-21)12-13-26(18-29-15-14-28-19-29)31-17-24(32-26)16-30-23-10-8-22(27)9-11-23/h4-11,14-15,19,24H,12-13,16-18H2,1-3H3
InChIKeyIUDDWSSFXFKMGZ-UHFFFAOYSA-N
XLogP5.66
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.00
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[[2-[2-(4-tert-butylphenyl)ethyl]-4-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole with MolForge

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Related Compounds

4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-N-methylaniline
CID 19813133
1-[[2-[2-(4-chlorophenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508238
1-[[4-[[4-(4-chlorophenyl)phenoxy]methyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507834
4-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenol;hydrochloride
CID 25143214
1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-iodophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 66679073
4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile;hydrochloride
CID 66678455
1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 67157895
1-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine
CID 19813191
1-[[4-[(4-chlorophenyl)methoxymethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507999
1-[[4-[(3-chlorophenoxy)methyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507984
[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 18648489
1-[[2-[2-(4-chlorophenyl)ethyl]-4-propyl-1,3-dioxolan-2-yl]methyl]imidazole
CID 20547720

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(4-tert-butylphenyl)ethyl]-4-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[2-[2-(4-tert-butylphenyl)ethyl]-4-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole (CID 20508053) is 1-[[2-[2-(4-tert-butylphenyl)ethyl]-4-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[2-[2-(4-tert-butylphenyl)ethyl]-4-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[2-[2-(4-tert-butylphenyl)ethyl]-4-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole is CC(C)(C)c1ccc(CCC2(Cn3ccnc3)OCC(COc3ccc(Cl)cc3)O2)cc1.
What is the InChIKey of 1-[[2-[2-(4-tert-butylphenyl)ethyl]-4-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is IUDDWSSFXFKMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O3/c1-25(2,3)21-6-4-20(5-7-21)12-13-26(18-29-15-14-28-19-29)31-17-24(32-26)16-30-23-10-8-22(27)9-11-23/h4-11,14-15,19,24H,12-13,16-18H2,1-3H3.
What are the key properties of 1-[[2-[2-(4-tert-butylphenyl)ethyl]-4-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[2-[2-(4-tert-butylphenyl)ethyl]-4-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 455.00 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(4-tert-butylphenyl)ethyl]-4-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 20508053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).