6-[(E)-2-[5,6-bis(4-fluorophenyl)-3-propan-2-ylpyridazin-4-yl]ethenyl]-4-hydroxyoxan-2-one

C26H24F2N2O3 — CID 14461255

IUPAC6-[(E)-2-[5,6-bis(4-fluorophenyl)-3-propan-2-ylpyridazin-4-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1nnc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1/C=C/C1CC(O)CC(=O)O1
InChIInChI=1S/C26H24F2N2O3/c1-15(2)25-22(12-11-21-13-20(31)14-23(32)33-21)24(16-3-7-18(27)8-4-16)26(30-29-25)17-5-9-19(28)10-6-17/h3-12,15,20-21,31H,13-14H2,1-2H3/b12-11+
InChIKeyJYYQURGHBYTYPU-VAWYXSNFSA-N
MW450.49 g/mol
LogP5.29
Rot. Bonds5

About 6-[(E)-2-[5,6-bis(4-fluorophenyl)-3-propan-2-ylpyridazin-4-yl]ethenyl]-4-hydroxyoxan-2-one

6-[(E)-2-[5,6-bis(4-fluorophenyl)-3-propan-2-ylpyridazin-4-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 14461255) has the molecular formula C26H24F2N2O3 and a molecular weight of 450.49 g/mol. Its IUPAC name is 6-[(E)-2-[5,6-bis(4-fluorophenyl)-3-propan-2-ylpyridazin-4-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name6-[(E)-2-[5,6-bis(4-fluorophenyl)-3-propan-2-ylpyridazin-4-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID14461255
Molecular FormulaC26H24F2N2O3
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name6-[(E)-2-[5,6-bis(4-fluorophenyl)-3-propan-2-ylpyridazin-4-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1nnc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1/C=C/C1CC(O)CC(=O)O1
InChIInChI=1S/C26H24F2N2O3/c1-15(2)25-22(12-11-21-13-20(31)14-23(32)33-21)24(16-3-7-18(27)8-4-16)26(30-29-25)17-5-9-19(28)10-6-17/h3-12,15,20-21,31H,13-14H2,1-2H3/b12-11+
InChIKeyJYYQURGHBYTYPU-VAWYXSNFSA-N
XLogP5.29
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[5,6-bis(4-fluorophenyl)-3-propan-2-ylpyridazin-4-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of 6-[(E)-2-[5,6-bis(4-fluorophenyl)-3-propan-2-ylpyridazin-4-yl]ethenyl]-4-hydroxyoxan-2-one (CID 14461255) is 6-[(E)-2-[5,6-bis(4-fluorophenyl)-3-propan-2-ylpyridazin-4-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for 6-[(E)-2-[5,6-bis(4-fluorophenyl)-3-propan-2-ylpyridazin-4-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for 6-[(E)-2-[5,6-bis(4-fluorophenyl)-3-propan-2-ylpyridazin-4-yl]ethenyl]-4-hydroxyoxan-2-one is CC(C)c1nnc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1/C=C/C1CC(O)CC(=O)O1.
What is the InChIKey of 6-[(E)-2-[5,6-bis(4-fluorophenyl)-3-propan-2-ylpyridazin-4-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is JYYQURGHBYTYPU-VAWYXSNFSA-N. The full InChI is InChI=1S/C26H24F2N2O3/c1-15(2)25-22(12-11-21-13-20(31)14-23(32)33-21)24(16-3-7-18(27)8-4-16)26(30-29-25)17-5-9-19(28)10-6-17/h3-12,15,20-21,31H,13-14H2,1-2H3/b12-11+.
What are the key properties of 6-[(E)-2-[5,6-bis(4-fluorophenyl)-3-propan-2-ylpyridazin-4-yl]ethenyl]-4-hydroxyoxan-2-one?
6-[(E)-2-[5,6-bis(4-fluorophenyl)-3-propan-2-ylpyridazin-4-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 450.49 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[5,6-bis(4-fluorophenyl)-3-propan-2-ylpyridazin-4-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 14461255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).