2-[3-[1-bromo-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-(3,5-difluorophenyl)-5-methyl-1,2,4-oxadiazol-4-yl]ethanol

C24H23BrF2N4O3 — CID 76798139

IUPAC2-[3-[1-bromo-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-(3,5-difluorophenyl)-5-methyl-1,2,4-oxadiazol-4-yl]ethanol
SMILESCOc1cc(C=C(Br)C2=NOC(C)(c3cc(F)cc(F)c3)N2CCO)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H23BrF2N4O3/c1-15-13-30(14-28-15)21-5-4-16(9-22(21)33-3)8-20(25)23-29-34-24(2,31(23)6-7-32)17-10-18(26)12-19(27)11-17/h4-5,8-14,32H,6-7H2,1-3H3
InChIKeyLPLHFKBSRWIMCF-UHFFFAOYSA-N
MW533.37 g/mol
LogP4.71
Rot. Bonds7

About 2-[3-[1-bromo-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-(3,5-difluorophenyl)-5-methyl-1,2,4-oxadiazol-4-yl]ethanol

2-[3-[1-bromo-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-(3,5-difluorophenyl)-5-methyl-1,2,4-oxadiazol-4-yl]ethanol (PubChem CID 76798139) has the molecular formula C24H23BrF2N4O3 and a molecular weight of 533.37 g/mol. Its IUPAC name is 2-[3-[1-bromo-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-(3,5-difluorophenyl)-5-methyl-1,2,4-oxadiazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[3-[1-bromo-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-(3,5-difluorophenyl)-5-methyl-1,2,4-oxadiazol-4-yl]ethanol
PubChem CID76798139
Molecular FormulaC24H23BrF2N4O3
Molecular Weight533.37 g/mol
Exact Mass532.09
IUPAC Name2-[3-[1-bromo-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-(3,5-difluorophenyl)-5-methyl-1,2,4-oxadiazol-4-yl]ethanol
SMILESCOc1cc(C=C(Br)C2=NOC(C)(c3cc(F)cc(F)c3)N2CCO)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H23BrF2N4O3/c1-15-13-30(14-28-15)21-5-4-16(9-22(21)33-3)8-20(25)23-29-34-24(2,31(23)6-7-32)17-10-18(26)12-19(27)11-17/h4-5,8-14,32H,6-7H2,1-3H3
InChIKeyLPLHFKBSRWIMCF-UHFFFAOYSA-N
XLogP4.71
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.37
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-fluorophenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(3-methylbutyl)-1,2,4-oxadiazole
CID 74396155
5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(3-methylbutyl)-1,2,4-oxadiazole
CID 25145267
5-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole
CID 74396066
5-(4-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole
CID 25144854
4-[(6-fluorocyclohexa-2,4-dien-1-yl)methyl]-5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole
CID 70282682
4-[4-(2-hydroxyethyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazol-5-yl]cyclohexa-2,4-diene-1-carbonitrile
CID 70223684
5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-oxadiazole
CID 25145407
(E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 66838905
(3S,3aS,7E)-3-(4-fluorophenyl)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-3a,4,5,6-tetrahydro-2,1-benzoxazole
CID 59502170
[(8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol
CID 90242855
3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-10b-methyl-5,6-dihydro-[1,2,4]oxadiazolo[5,4-a]isoquinoline
CID 74389987
(3S,7Z)-3-(4-fluorophenyl)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-4,5-dihydro-3aH-pyrano[3,4-c][1,2]oxazole
CID 25143879

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-bromo-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-(3,5-difluorophenyl)-5-methyl-1,2,4-oxadiazol-4-yl]ethanol?
The IUPAC name of 2-[3-[1-bromo-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-(3,5-difluorophenyl)-5-methyl-1,2,4-oxadiazol-4-yl]ethanol (CID 76798139) is 2-[3-[1-bromo-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-(3,5-difluorophenyl)-5-methyl-1,2,4-oxadiazol-4-yl]ethanol.
What is the SMILES notation for 2-[3-[1-bromo-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-(3,5-difluorophenyl)-5-methyl-1,2,4-oxadiazol-4-yl]ethanol?
The canonical SMILES for 2-[3-[1-bromo-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-(3,5-difluorophenyl)-5-methyl-1,2,4-oxadiazol-4-yl]ethanol is COc1cc(C=C(Br)C2=NOC(C)(c3cc(F)cc(F)c3)N2CCO)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-[3-[1-bromo-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-(3,5-difluorophenyl)-5-methyl-1,2,4-oxadiazol-4-yl]ethanol?
The InChIKey is LPLHFKBSRWIMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrF2N4O3/c1-15-13-30(14-28-15)21-5-4-16(9-22(21)33-3)8-20(25)23-29-34-24(2,31(23)6-7-32)17-10-18(26)12-19(27)11-17/h4-5,8-14,32H,6-7H2,1-3H3.
What are the key properties of 2-[3-[1-bromo-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-(3,5-difluorophenyl)-5-methyl-1,2,4-oxadiazol-4-yl]ethanol?
2-[3-[1-bromo-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-(3,5-difluorophenyl)-5-methyl-1,2,4-oxadiazol-4-yl]ethanol has a molecular weight of 533.37 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-bromo-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-(3,5-difluorophenyl)-5-methyl-1,2,4-oxadiazol-4-yl]ethanol is sourced from PubChem (CID 76798139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).