5-[(E)-2-[4-[2-(3-tert-butylphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]ethenyl]-3H-1,3,4-oxadiazol-2-one

C33H31FN4O2 — CID 123675882

IUPAC5-[(E)-2-[4-[2-(3-tert-butylphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]ethenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCC(C)(C)c1cccc(C(=C(c2ccc(/C=C/c3n[nH]c(=O)o3)cc2)c2ccc3n[nH]c(F)c3c2)C2CCC2)c1
InChIInChI=1S/C33H31FN4O2/c1-33(2,3)25-9-5-8-23(18-25)29(21-6-4-7-21)30(24-15-16-27-26(19-24)31(34)37-35-27)22-13-10-20(11-14-22)12-17-28-36-38-32(39)40-28/h5,8-19,21H,4,6-7H2,1-3H3,(H,35,37)(H,38,39)/b17-12+,30-29?
InChIKeyOWRNMZHNSJJEJH-MHCZKEFBSA-N
MW534.64 g/mol
LogP7.61
Rot. Bonds6

About 5-[(E)-2-[4-[2-(3-tert-butylphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]ethenyl]-3H-1,3,4-oxadiazol-2-one

5-[(E)-2-[4-[2-(3-tert-butylphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]ethenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 123675882) has the molecular formula C33H31FN4O2 and a molecular weight of 534.64 g/mol. Its IUPAC name is 5-[(E)-2-[4-[2-(3-tert-butylphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]ethenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[(E)-2-[4-[2-(3-tert-butylphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]ethenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID123675882
Molecular FormulaC33H31FN4O2
Molecular Weight534.64 g/mol
Exact Mass534.24
IUPAC Name5-[(E)-2-[4-[2-(3-tert-butylphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]ethenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCC(C)(C)c1cccc(C(=C(c2ccc(/C=C/c3n[nH]c(=O)o3)cc2)c2ccc3n[nH]c(F)c3c2)C2CCC2)c1
InChIInChI=1S/C33H31FN4O2/c1-33(2,3)25-9-5-8-23(18-25)29(21-6-4-7-21)30(24-15-16-27-26(19-24)31(34)37-35-27)22-13-10-20(11-14-22)12-17-28-36-38-32(39)40-28/h5,8-19,21H,4,6-7H2,1-3H3,(H,35,37)(H,38,39)/b17-12+,30-29?
InChIKeyOWRNMZHNSJJEJH-MHCZKEFBSA-N
XLogP7.61
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.64
LogP ≤ 57.61
H-Bond Donors ≤ 52
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 5-[(E)-2-[4-[2-(3-tert-butylphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]ethenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[(E)-2-[4-[2-(3-tert-butylphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]ethenyl]-3H-1,3,4-oxadiazol-2-one (CID 123675882) is 5-[(E)-2-[4-[2-(3-tert-butylphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]ethenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[(E)-2-[4-[2-(3-tert-butylphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]ethenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[(E)-2-[4-[2-(3-tert-butylphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]ethenyl]-3H-1,3,4-oxadiazol-2-one is CC(C)(C)c1cccc(C(=C(c2ccc(/C=C/c3n[nH]c(=O)o3)cc2)c2ccc3n[nH]c(F)c3c2)C2CCC2)c1.
What is the InChIKey of 5-[(E)-2-[4-[2-(3-tert-butylphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]ethenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is OWRNMZHNSJJEJH-MHCZKEFBSA-N. The full InChI is InChI=1S/C33H31FN4O2/c1-33(2,3)25-9-5-8-23(18-25)29(21-6-4-7-21)30(24-15-16-27-26(19-24)31(34)37-35-27)22-13-10-20(11-14-22)12-17-28-36-38-32(39)40-28/h5,8-19,21H,4,6-7H2,1-3H3,(H,35,37)(H,38,39)/b17-12+,30-29?.
What are the key properties of 5-[(E)-2-[4-[2-(3-tert-butylphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]ethenyl]-3H-1,3,4-oxadiazol-2-one?
5-[(E)-2-[4-[2-(3-tert-butylphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]ethenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 534.64 g/mol, XLogP of 7.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-[2-(3-tert-butylphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]ethenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 123675882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).