1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole

C24H25F3N2O3 — CID 20507902

IUPAC1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCc1ccc(CCC2(Cn3ccnc3)OCC(COc3ccc(C(F)(F)F)cc3)O2)cc1
InChIInChI=1S/C24H25F3N2O3/c1-18-2-4-19(5-3-18)10-11-23(16-29-13-12-28-17-29)31-15-22(32-23)14-30-21-8-6-20(7-9-21)24(25,26)27/h2-9,12-13,17,22H,10-11,14-16H2,1H3
InChIKeyNOCLZVYIYDYASC-UHFFFAOYSA-N
MW446.47 g/mol
LogP5.03
Rot. Bonds8

About 1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole

1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 20507902) has the molecular formula C24H25F3N2O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is 1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID20507902
Molecular FormulaC24H25F3N2O3
Molecular Weight446.47 g/mol
Exact Mass446.18
IUPAC Name1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCc1ccc(CCC2(Cn3ccnc3)OCC(COc3ccc(C(F)(F)F)cc3)O2)cc1
InChIInChI=1S/C24H25F3N2O3/c1-18-2-4-19(5-3-18)10-11-23(16-29-13-12-28-17-29)31-15-22(32-23)14-30-21-8-6-20(7-9-21)24(25,26)27/h2-9,12-13,17,22H,10-11,14-16H2,1H3
InChIKeyNOCLZVYIYDYASC-UHFFFAOYSA-N
XLogP5.03
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole (CID 20507902) is 1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole is Cc1ccc(CCC2(Cn3ccnc3)OCC(COc3ccc(C(F)(F)F)cc3)O2)cc1.
What is the InChIKey of 1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is NOCLZVYIYDYASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O3/c1-18-2-4-19(5-3-18)10-11-23(16-29-13-12-28-17-29)31-15-22(32-23)14-30-21-8-6-20(7-9-21)24(25,26)27/h2-9,12-13,17,22H,10-11,14-16H2,1H3.
What are the key properties of 1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 446.47 g/mol, XLogP of 5.03, 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-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 20507902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).