2-[2-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]ethenyl]-1,3,4-oxadiazole

C29H23FN4O — CID 154070841

IUPAC2-[2-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]ethenyl]-1,3,4-oxadiazole
SMILESFc1[nH]nc2ccc(C(=C(c3ccccc3)C3CCC3)c3ccc(C=Cc4nnco4)cc3)cc12
InChIInChI=1S/C29H23FN4O/c30-29-24-17-23(14-15-25(24)32-34-29)28(27(21-7-4-8-21)20-5-2-1-3-6-20)22-12-9-19(10-13-22)11-16-26-33-31-18-35-26/h1-3,5-6,9-18,21H,4,7-8H2,(H,32,34)
InChIKeyUQDXJKTXIJQEHV-UHFFFAOYSA-N
MW462.53 g/mol
LogP7.01
Rot. Bonds6

About 2-[2-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]ethenyl]-1,3,4-oxadiazole

2-[2-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]ethenyl]-1,3,4-oxadiazole (PubChem CID 154070841) has the molecular formula C29H23FN4O and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-[2-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]ethenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]ethenyl]-1,3,4-oxadiazole
PubChem CID154070841
Molecular FormulaC29H23FN4O
Molecular Weight462.53 g/mol
Exact Mass462.19
IUPAC Name2-[2-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]ethenyl]-1,3,4-oxadiazole
SMILESFc1[nH]nc2ccc(C(=C(c3ccccc3)C3CCC3)c3ccc(C=Cc4nnco4)cc3)cc12
InChIInChI=1S/C29H23FN4O/c30-29-24-17-23(14-15-25(24)32-34-29)28(27(21-7-4-8-21)20-5-2-1-3-6-20)22-12-9-19(10-13-22)11-16-26-33-31-18-35-26/h1-3,5-6,9-18,21H,4,7-8H2,(H,32,34)
InChIKeyUQDXJKTXIJQEHV-UHFFFAOYSA-N
XLogP7.01
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]ethenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[2-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]ethenyl]-1,3,4-oxadiazole (CID 154070841) is 2-[2-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]ethenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]ethenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]ethenyl]-1,3,4-oxadiazole is Fc1[nH]nc2ccc(C(=C(c3ccccc3)C3CCC3)c3ccc(C=Cc4nnco4)cc3)cc12.
What is the InChIKey of 2-[2-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]ethenyl]-1,3,4-oxadiazole?
The InChIKey is UQDXJKTXIJQEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN4O/c30-29-24-17-23(14-15-25(24)32-34-29)28(27(21-7-4-8-21)20-5-2-1-3-6-20)22-12-9-19(10-13-22)11-16-26-33-31-18-35-26/h1-3,5-6,9-18,21H,4,7-8H2,(H,32,34).
What are the key properties of 2-[2-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]ethenyl]-1,3,4-oxadiazole?
2-[2-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]ethenyl]-1,3,4-oxadiazole has a molecular weight of 462.53 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]ethenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 154070841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).