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

C28H27FN2O3 — CID 20507802

IUPAC1-[[2-[2-(4-fluorophenyl)ethyl]-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESFc1ccc(CCC2(Cn3ccnc3)OCC(COc3ccc(-c4ccccc4)cc3)O2)cc1
InChIInChI=1S/C28H27FN2O3/c29-25-10-6-22(7-11-25)14-15-28(20-31-17-16-30-21-31)33-19-27(34-28)18-32-26-12-8-24(9-13-26)23-4-2-1-3-5-23/h1-13,16-17,21,27H,14-15,18-20H2
InChIKeySJWQLVUBVHCSAQ-UHFFFAOYSA-N
MW458.53 g/mol
LogP5.51
Rot. Bonds9

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

1-[[2-[2-(4-fluorophenyl)ethyl]-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 20507802) has the molecular formula C28H27FN2O3 and a molecular weight of 458.53 g/mol. Its IUPAC name is 1-[[2-[2-(4-fluorophenyl)ethyl]-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[2-[2-(4-fluorophenyl)ethyl]-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID20507802
Molecular FormulaC28H27FN2O3
Molecular Weight458.53 g/mol
Exact Mass458.20
IUPAC Name1-[[2-[2-(4-fluorophenyl)ethyl]-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESFc1ccc(CCC2(Cn3ccnc3)OCC(COc3ccc(-c4ccccc4)cc3)O2)cc1
InChIInChI=1S/C28H27FN2O3/c29-25-10-6-22(7-11-25)14-15-28(20-31-17-16-30-21-31)33-19-27(34-28)18-32-26-12-8-24(9-13-26)23-4-2-1-3-5-23/h1-13,16-17,21,27H,14-15,18-20H2
InChIKeySJWQLVUBVHCSAQ-UHFFFAOYSA-N
XLogP5.51
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 55.51
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-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[2-[2-(4-fluorophenyl)ethyl]-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole (CID 20507802) is 1-[[2-[2-(4-fluorophenyl)ethyl]-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[2-[2-(4-fluorophenyl)ethyl]-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[2-[2-(4-fluorophenyl)ethyl]-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole is Fc1ccc(CCC2(Cn3ccnc3)OCC(COc3ccc(-c4ccccc4)cc3)O2)cc1.
What is the InChIKey of 1-[[2-[2-(4-fluorophenyl)ethyl]-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is SJWQLVUBVHCSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O3/c29-25-10-6-22(7-11-25)14-15-28(20-31-17-16-30-21-31)33-19-27(34-28)18-32-26-12-8-24(9-13-26)23-4-2-1-3-5-23/h1-13,16-17,21,27H,14-15,18-20H2.
What are the key properties of 1-[[2-[2-(4-fluorophenyl)ethyl]-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[2-[2-(4-fluorophenyl)ethyl]-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 458.53 g/mol, XLogP of 5.51, 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-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 20507802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).