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

C27H31FN4O2 — CID 25145268

IUPAC5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(2-methylbutyl)-1,2,4-oxadiazole
SMILESCCC(C)CN1C(/C=C/c2ccc(-n3cnc(C)c3)c(OC)c2)=NOC1(C)c1ccc(F)cc1
InChIInChI=1S/C27H31FN4O2/c1-6-19(2)16-32-26(30-34-27(32,4)22-9-11-23(28)12-10-22)14-8-21-7-13-24(25(15-21)33-5)31-17-20(3)29-18-31/h7-15,17-19H,6,16H2,1-5H3/b14-8+
InChIKeyBEMJNMFHSPBWOE-RIYZIHGNSA-N
MW462.57 g/mol
LogP5.91
Rot. Bonds8

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

5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(2-methylbutyl)-1,2,4-oxadiazole (PubChem CID 25145268) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(2-methylbutyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(2-methylbutyl)-1,2,4-oxadiazole
PubChem CID25145268
Molecular FormulaC27H31FN4O2
Molecular Weight462.57 g/mol
Exact Mass462.24
IUPAC Name5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(2-methylbutyl)-1,2,4-oxadiazole
SMILESCCC(C)CN1C(/C=C/c2ccc(-n3cnc(C)c3)c(OC)c2)=NOC1(C)c1ccc(F)cc1
InChIInChI=1S/C27H31FN4O2/c1-6-19(2)16-32-26(30-34-27(32,4)22-9-11-23(28)12-10-22)14-8-21-7-13-24(25(15-21)33-5)31-17-20(3)29-18-31/h7-15,17-19H,6,16H2,1-5H3/b14-8+
InChIKeyBEMJNMFHSPBWOE-RIYZIHGNSA-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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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(2-methylbutyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(2-methylbutyl)-1,2,4-oxadiazole (CID 25145268) is 5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(2-methylbutyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(2-methylbutyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(2-methylbutyl)-1,2,4-oxadiazole is CCC(C)CN1C(/C=C/c2ccc(-n3cnc(C)c3)c(OC)c2)=NOC1(C)c1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(2-methylbutyl)-1,2,4-oxadiazole?
The InChIKey is BEMJNMFHSPBWOE-RIYZIHGNSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-6-19(2)16-32-26(30-34-27(32,4)22-9-11-23(28)12-10-22)14-8-21-7-13-24(25(15-21)33-5)31-17-20(3)29-18-31/h7-15,17-19H,6,16H2,1-5H3/b14-8+.
What are the key properties of 5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(2-methylbutyl)-1,2,4-oxadiazole?
5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(2-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-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(2-methylbutyl)-1,2,4-oxadiazole is sourced from PubChem (CID 25145268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).