1-[4-[[3-fluoro-5-(4-methylsulfonyloxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole

C23H25FN2O4S — CID 11362777

IUPAC1-[4-[[3-fluoro-5-(4-methylsulfonyloxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole
SMILESCc1nccn1-c1ccc(COc2cc(F)cc(C3(S(C)(=O)=O)CCOCC3)c2)cc1
InChIInChI=1S/C23H25FN2O4S/c1-17-25-9-10-26(17)21-5-3-18(4-6-21)16-30-22-14-19(13-20(24)15-22)23(31(2,27)28)7-11-29-12-8-23/h3-6,9-10,13-15H,7-8,11-12,16H2,1-2H3
InChIKeyFUYVLDWDHUHKJI-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.95
Rot. Bonds6

About 1-[4-[[3-fluoro-5-(4-methylsulfonyloxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole

1-[4-[[3-fluoro-5-(4-methylsulfonyloxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole (PubChem CID 11362777) has the molecular formula C23H25FN2O4S and a molecular weight of 444.53 g/mol. Its IUPAC name is 1-[4-[[3-fluoro-5-(4-methylsulfonyloxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole.

Molecular Properties

Compound Name1-[4-[[3-fluoro-5-(4-methylsulfonyloxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole
PubChem CID11362777
Molecular FormulaC23H25FN2O4S
Molecular Weight444.53 g/mol
Exact Mass444.15
IUPAC Name1-[4-[[3-fluoro-5-(4-methylsulfonyloxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole
SMILESCc1nccn1-c1ccc(COc2cc(F)cc(C3(S(C)(=O)=O)CCOCC3)c2)cc1
InChIInChI=1S/C23H25FN2O4S/c1-17-25-9-10-26(17)21-5-3-18(4-6-21)16-30-22-14-19(13-20(24)15-22)23(31(2,27)28)7-11-29-12-8-23/h3-6,9-10,13-15H,7-8,11-12,16H2,1-2H3
InChIKeyFUYVLDWDHUHKJI-UHFFFAOYSA-N
XLogP3.95
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-fluoro-5-(4-methylsulfonyloxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole?
The IUPAC name of 1-[4-[[3-fluoro-5-(4-methylsulfonyloxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole (CID 11362777) is 1-[4-[[3-fluoro-5-(4-methylsulfonyloxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole.
What is the SMILES notation for 1-[4-[[3-fluoro-5-(4-methylsulfonyloxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole?
The canonical SMILES for 1-[4-[[3-fluoro-5-(4-methylsulfonyloxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole is Cc1nccn1-c1ccc(COc2cc(F)cc(C3(S(C)(=O)=O)CCOCC3)c2)cc1.
What is the InChIKey of 1-[4-[[3-fluoro-5-(4-methylsulfonyloxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole?
The InChIKey is FUYVLDWDHUHKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4S/c1-17-25-9-10-26(17)21-5-3-18(4-6-21)16-30-22-14-19(13-20(24)15-22)23(31(2,27)28)7-11-29-12-8-23/h3-6,9-10,13-15H,7-8,11-12,16H2,1-2H3.
What are the key properties of 1-[4-[[3-fluoro-5-(4-methylsulfonyloxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole?
1-[4-[[3-fluoro-5-(4-methylsulfonyloxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole has a molecular weight of 444.53 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-fluoro-5-(4-methylsulfonyloxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole is sourced from PubChem (CID 11362777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).