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

C26H31FN2O3S — CID 20507821

IUPAC1-[[4-[(4-butoxyphenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCCCCOc1ccc(SCC2COC(CCc3ccc(F)cc3)(Cn3ccnc3)O2)cc1
InChIInChI=1S/C26H31FN2O3S/c1-2-3-16-30-23-8-10-25(11-9-23)33-18-24-17-31-26(32-24,19-29-15-14-28-20-29)13-12-21-4-6-22(27)7-5-21/h4-11,14-15,20,24H,2-3,12-13,16-19H2,1H3
InChIKeyRDODTKQNWDZBCE-UHFFFAOYSA-N
MW470.61 g/mol
LogP5.74
Rot. Bonds12

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

1-[[4-[(4-butoxyphenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 20507821) has the molecular formula C26H31FN2O3S and a molecular weight of 470.61 g/mol. Its IUPAC name is 1-[[4-[(4-butoxyphenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[4-[(4-butoxyphenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID20507821
Molecular FormulaC26H31FN2O3S
Molecular Weight470.61 g/mol
Exact Mass470.20
IUPAC Name1-[[4-[(4-butoxyphenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCCCCOc1ccc(SCC2COC(CCc3ccc(F)cc3)(Cn3ccnc3)O2)cc1
InChIInChI=1S/C26H31FN2O3S/c1-2-3-16-30-23-8-10-25(11-9-23)33-18-24-17-31-26(32-24,19-29-15-14-28-20-29)13-12-21-4-6-22(27)7-5-21/h4-11,14-15,20,24H,2-3,12-13,16-19H2,1H3
InChIKeyRDODTKQNWDZBCE-UHFFFAOYSA-N
XLogP5.74
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-butoxyphenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[4-[(4-butoxyphenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole (CID 20507821) is 1-[[4-[(4-butoxyphenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[4-[(4-butoxyphenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[4-[(4-butoxyphenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole is CCCCOc1ccc(SCC2COC(CCc3ccc(F)cc3)(Cn3ccnc3)O2)cc1.
What is the InChIKey of 1-[[4-[(4-butoxyphenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is RDODTKQNWDZBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O3S/c1-2-3-16-30-23-8-10-25(11-9-23)33-18-24-17-31-26(32-24,19-29-15-14-28-20-29)13-12-21-4-6-22(27)7-5-21/h4-11,14-15,20,24H,2-3,12-13,16-19H2,1H3.
What are the key properties of 1-[[4-[(4-butoxyphenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[4-[(4-butoxyphenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 470.61 g/mol, XLogP of 5.74, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-butoxyphenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 20507821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).