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

C29H29FN2O3 — CID 20507883

IUPAC1-[[2-[2-(4-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCc1ccc(-c2ccc(OCC3COC(CCc4ccc(F)cc4)(Cn4ccnc4)O3)cc2)cc1
InChIInChI=1S/C29H29FN2O3/c1-22-2-6-24(7-3-22)25-8-12-27(13-9-25)33-18-28-19-34-29(35-28,20-32-17-16-31-21-32)15-14-23-4-10-26(30)11-5-23/h2-13,16-17,21,28H,14-15,18-20H2,1H3
InChIKeyAGMJGUADHZLXJP-UHFFFAOYSA-N
MW472.56 g/mol
LogP5.82
Rot. Bonds9

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

1-[[2-[2-(4-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 20507883) has the molecular formula C29H29FN2O3 and a molecular weight of 472.56 g/mol. Its IUPAC name is 1-[[2-[2-(4-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[2-[2-(4-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID20507883
Molecular FormulaC29H29FN2O3
Molecular Weight472.56 g/mol
Exact Mass472.22
IUPAC Name1-[[2-[2-(4-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCc1ccc(-c2ccc(OCC3COC(CCc4ccc(F)cc4)(Cn4ccnc4)O3)cc2)cc1
InChIInChI=1S/C29H29FN2O3/c1-22-2-6-24(7-3-22)25-8-12-27(13-9-25)33-18-28-19-34-29(35-28,20-32-17-16-31-21-32)15-14-23-4-10-26(30)11-5-23/h2-13,16-17,21,28H,14-15,18-20H2,1H3
InChIKeyAGMJGUADHZLXJP-UHFFFAOYSA-N
XLogP5.82
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 55.82
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-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[2-[2-(4-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole (CID 20507883) is 1-[[2-[2-(4-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[2-[2-(4-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[2-[2-(4-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole is Cc1ccc(-c2ccc(OCC3COC(CCc4ccc(F)cc4)(Cn4ccnc4)O3)cc2)cc1.
What is the InChIKey of 1-[[2-[2-(4-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is AGMJGUADHZLXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O3/c1-22-2-6-24(7-3-22)25-8-12-27(13-9-25)33-18-28-19-34-29(35-28,20-32-17-16-31-21-32)15-14-23-4-10-26(30)11-5-23/h2-13,16-17,21,28H,14-15,18-20H2,1H3.
What are the key properties of 1-[[2-[2-(4-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[2-[2-(4-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 472.56 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(4-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 20507883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).