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

C29H25FN4O2 — CID 136621664

IUPAC3-[(E)-2-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2,3-dihydro-1H-indazol-5-yl)-2-phenylethenyl]phenyl]ethenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(/C=C/c2ccc(/C(=C(\c3ccccc3)C3CCC3)c3ccc4c(c3)C(F)NN4)cc2)no1
InChIInChI=1S/C29H25FN4O2/c30-28-23-17-22(14-15-24(23)32-33-28)27(26(20-7-4-8-20)19-5-2-1-3-6-19)21-12-9-18(10-13-21)11-16-25-31-29(35)36-34-25/h1-3,5-6,9-17,20,28,32-33H,4,7-8H2,(H,31,34,35)/b16-11+,27-26-
InChIKeyDFRYIHSHDTVNPM-OMXZRZKWSA-N
MW480.54 g/mol
LogP6.19
Rot. Bonds6

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

3-[(E)-2-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2,3-dihydro-1H-indazol-5-yl)-2-phenylethenyl]phenyl]ethenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136621664) has the molecular formula C29H25FN4O2 and a molecular weight of 480.54 g/mol. Its IUPAC name is 3-[(E)-2-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2,3-dihydro-1H-indazol-5-yl)-2-phenylethenyl]phenyl]ethenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(E)-2-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2,3-dihydro-1H-indazol-5-yl)-2-phenylethenyl]phenyl]ethenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136621664
Molecular FormulaC29H25FN4O2
Molecular Weight480.54 g/mol
Exact Mass480.20
IUPAC Name3-[(E)-2-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2,3-dihydro-1H-indazol-5-yl)-2-phenylethenyl]phenyl]ethenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(/C=C/c2ccc(/C(=C(\c3ccccc3)C3CCC3)c3ccc4c(c3)C(F)NN4)cc2)no1
InChIInChI=1S/C29H25FN4O2/c30-28-23-17-22(14-15-24(23)32-33-28)27(26(20-7-4-8-20)19-5-2-1-3-6-19)21-12-9-18(10-13-21)11-16-25-31-29(35)36-34-25/h1-3,5-6,9-17,20,28,32-33H,4,7-8H2,(H,31,34,35)/b16-11+,27-26-
InChIKeyDFRYIHSHDTVNPM-OMXZRZKWSA-N
XLogP6.19
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2,3-dihydro-1H-indazol-5-yl)-2-phenylethenyl]phenyl]ethenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(E)-2-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2,3-dihydro-1H-indazol-5-yl)-2-phenylethenyl]phenyl]ethenyl]-4H-1,2,4-oxadiazol-5-one (CID 136621664) is 3-[(E)-2-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2,3-dihydro-1H-indazol-5-yl)-2-phenylethenyl]phenyl]ethenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(E)-2-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2,3-dihydro-1H-indazol-5-yl)-2-phenylethenyl]phenyl]ethenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(E)-2-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2,3-dihydro-1H-indazol-5-yl)-2-phenylethenyl]phenyl]ethenyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(/C=C/c2ccc(/C(=C(\c3ccccc3)C3CCC3)c3ccc4c(c3)C(F)NN4)cc2)no1.
What is the InChIKey of 3-[(E)-2-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2,3-dihydro-1H-indazol-5-yl)-2-phenylethenyl]phenyl]ethenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is DFRYIHSHDTVNPM-OMXZRZKWSA-N. The full InChI is InChI=1S/C29H25FN4O2/c30-28-23-17-22(14-15-24(23)32-33-28)27(26(20-7-4-8-20)19-5-2-1-3-6-19)21-12-9-18(10-13-21)11-16-25-31-29(35)36-34-25/h1-3,5-6,9-17,20,28,32-33H,4,7-8H2,(H,31,34,35)/b16-11+,27-26-.
What are the key properties of 3-[(E)-2-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2,3-dihydro-1H-indazol-5-yl)-2-phenylethenyl]phenyl]ethenyl]-4H-1,2,4-oxadiazol-5-one?
3-[(E)-2-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2,3-dihydro-1H-indazol-5-yl)-2-phenylethenyl]phenyl]ethenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 480.54 g/mol, XLogP of 6.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2,3-dihydro-1H-indazol-5-yl)-2-phenylethenyl]phenyl]ethenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136621664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).