1-[[2-[1-(4-methoxyphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole

C25H27F3N2O4 — CID 20507839

IUPAC1-[[2-[1-(4-methoxyphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCOc1ccc(C(C)C2(Cn3ccnc3)OCC(COCc3ccc(C(F)(F)F)cc3)O2)cc1
InChIInChI=1S/C25H27F3N2O4/c1-18(20-5-9-22(31-2)10-6-20)24(16-30-12-11-29-17-30)33-15-23(34-24)14-32-13-19-3-7-21(8-4-19)25(26,27)28/h3-12,17-18,23H,13-16H2,1-2H3
InChIKeyXNWRNJLRWVEMLH-UHFFFAOYSA-N
MW476.50 g/mol
LogP5.04
Rot. Bonds9

About 1-[[2-[1-(4-methoxyphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole

1-[[2-[1-(4-methoxyphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 20507839) has the molecular formula C25H27F3N2O4 and a molecular weight of 476.50 g/mol. Its IUPAC name is 1-[[2-[1-(4-methoxyphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[2-[1-(4-methoxyphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID20507839
Molecular FormulaC25H27F3N2O4
Molecular Weight476.50 g/mol
Exact Mass476.19
IUPAC Name1-[[2-[1-(4-methoxyphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCOc1ccc(C(C)C2(Cn3ccnc3)OCC(COCc3ccc(C(F)(F)F)cc3)O2)cc1
InChIInChI=1S/C25H27F3N2O4/c1-18(20-5-9-22(31-2)10-6-20)24(16-30-12-11-29-17-30)33-15-23(34-24)14-32-13-19-3-7-21(8-4-19)25(26,27)28/h3-12,17-18,23H,13-16H2,1-2H3
InChIKeyXNWRNJLRWVEMLH-UHFFFAOYSA-N
XLogP5.04
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[1-(4-methoxyphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[2-[1-(4-methoxyphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole (CID 20507839) is 1-[[2-[1-(4-methoxyphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[2-[1-(4-methoxyphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[2-[1-(4-methoxyphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole is COc1ccc(C(C)C2(Cn3ccnc3)OCC(COCc3ccc(C(F)(F)F)cc3)O2)cc1.
What is the InChIKey of 1-[[2-[1-(4-methoxyphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is XNWRNJLRWVEMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O4/c1-18(20-5-9-22(31-2)10-6-20)24(16-30-12-11-29-17-30)33-15-23(34-24)14-32-13-19-3-7-21(8-4-19)25(26,27)28/h3-12,17-18,23H,13-16H2,1-2H3.
What are the key properties of 1-[[2-[1-(4-methoxyphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[2-[1-(4-methoxyphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 476.50 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[1-(4-methoxyphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 20507839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).