5-(4-fluorophenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(3-methylbutyl)-1,2,4-oxadiazole

C27H31FN4O2 — CID 74396155

IUPAC5-(4-fluorophenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(3-methylbutyl)-1,2,4-oxadiazole
SMILESCOc1cc(C=CC2=NOC(C)(c3ccc(F)cc3)N2CCC(C)C)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H31FN4O2/c1-19(2)14-15-32-26(30-34-27(32,4)22-8-10-23(28)11-9-22)13-7-21-6-12-24(25(16-21)33-5)31-17-20(3)29-18-31/h6-13,16-19H,14-15H2,1-5H3
InChIKeyXUBOXANBLLSJPG-UHFFFAOYSA-N
MW462.57 g/mol
LogP5.91
Rot. Bonds8

About 5-(4-fluorophenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(3-methylbutyl)-1,2,4-oxadiazole

5-(4-fluorophenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(3-methylbutyl)-1,2,4-oxadiazole (PubChem CID 74396155) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(3-methylbutyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(3-methylbutyl)-1,2,4-oxadiazole
PubChem CID74396155
Molecular FormulaC27H31FN4O2
Molecular Weight462.57 g/mol
Exact Mass462.24
IUPAC Name5-(4-fluorophenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(3-methylbutyl)-1,2,4-oxadiazole
SMILESCOc1cc(C=CC2=NOC(C)(c3ccc(F)cc3)N2CCC(C)C)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H31FN4O2/c1-19(2)14-15-32-26(30-34-27(32,4)22-8-10-23(28)11-9-22)13-7-21-6-12-24(25(16-21)33-5)31-17-20(3)29-18-31/h6-13,16-19H,14-15H2,1-5H3
InChIKeyXUBOXANBLLSJPG-UHFFFAOYSA-N
XLogP5.91
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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
8a-(4-fluorophenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,8-dihydro-5H-[1,2,4]oxadiazolo[5,4-c][1,4]oxazine
CID 74389638
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
9a-(4-fluorophenyl)-4-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,6,7,9-tetrahydro-[1,4]oxazino[4,3-d][1,2,4]oxadiazine
CID 25142009
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
3-(4-fluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine
CID 46830847
(3R,6R)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6-dimethyl-3-(4-methylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine
CID 90819602

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(3-methylbutyl)-1,2,4-oxadiazole?
The IUPAC name of 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) is 5-(4-fluorophenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(3-methylbutyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-fluorophenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(3-methylbutyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-fluorophenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(3-methylbutyl)-1,2,4-oxadiazole is COc1cc(C=CC2=NOC(C)(c3ccc(F)cc3)N2CCC(C)C)ccc1-n1cnc(C)c1.
What is the InChIKey of 5-(4-fluorophenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(3-methylbutyl)-1,2,4-oxadiazole?
The InChIKey is XUBOXANBLLSJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-19(2)14-15-32-26(30-34-27(32,4)22-8-10-23(28)11-9-22)13-7-21-6-12-24(25(16-21)33-5)31-17-20(3)29-18-31/h6-13,16-19H,14-15H2,1-5H3.
What are the key properties of 5-(4-fluorophenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(3-methylbutyl)-1,2,4-oxadiazole?
5-(4-fluorophenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(3-methylbutyl)-1,2,4-oxadiazole has a molecular weight of 462.57 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(3-methylbutyl)-1,2,4-oxadiazole is sourced from PubChem (CID 74396155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).