6-[2-(2,4-difluorophenoxy)-6-(2-oxobut-3-enyl)phenyl]-4-ethyl-2-methylpyridazin-3-one

C23H20F2N2O3 — CID 159835166

IUPAC6-[2-(2,4-difluorophenoxy)-6-(2-oxobut-3-enyl)phenyl]-4-ethyl-2-methylpyridazin-3-one
SMILESC=CC(=O)Cc1cccc(Oc2ccc(F)cc2F)c1-c1cc(CC)c(=O)n(C)n1
InChIInChI=1S/C23H20F2N2O3/c1-4-14-12-19(26-27(3)23(14)29)22-15(11-17(28)5-2)7-6-8-21(22)30-20-10-9-16(24)13-18(20)25/h5-10,12-13H,2,4,11H2,1,3H3
InChIKeyNNYYYCRXOVAOHM-UHFFFAOYSA-N
MW410.42 g/mol
LogP4.38
Rot. Bonds7

About 6-[2-(2,4-difluorophenoxy)-6-(2-oxobut-3-enyl)phenyl]-4-ethyl-2-methylpyridazin-3-one

6-[2-(2,4-difluorophenoxy)-6-(2-oxobut-3-enyl)phenyl]-4-ethyl-2-methylpyridazin-3-one (PubChem CID 159835166) has the molecular formula C23H20F2N2O3 and a molecular weight of 410.42 g/mol. Its IUPAC name is 6-[2-(2,4-difluorophenoxy)-6-(2-oxobut-3-enyl)phenyl]-4-ethyl-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-[2-(2,4-difluorophenoxy)-6-(2-oxobut-3-enyl)phenyl]-4-ethyl-2-methylpyridazin-3-one
PubChem CID159835166
Molecular FormulaC23H20F2N2O3
Molecular Weight410.42 g/mol
Exact Mass410.14
IUPAC Name6-[2-(2,4-difluorophenoxy)-6-(2-oxobut-3-enyl)phenyl]-4-ethyl-2-methylpyridazin-3-one
SMILESC=CC(=O)Cc1cccc(Oc2ccc(F)cc2F)c1-c1cc(CC)c(=O)n(C)n1
InChIInChI=1S/C23H20F2N2O3/c1-4-14-12-19(26-27(3)23(14)29)22-15(11-17(28)5-2)7-6-8-21(22)30-20-10-9-16(24)13-18(20)25/h5-10,12-13H,2,4,11H2,1,3H3
InChIKeyNNYYYCRXOVAOHM-UHFFFAOYSA-N
XLogP4.38
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,4-difluorophenoxy)-6-(2-oxobut-3-enyl)phenyl]-4-ethyl-2-methylpyridazin-3-one?
The IUPAC name of 6-[2-(2,4-difluorophenoxy)-6-(2-oxobut-3-enyl)phenyl]-4-ethyl-2-methylpyridazin-3-one (CID 159835166) is 6-[2-(2,4-difluorophenoxy)-6-(2-oxobut-3-enyl)phenyl]-4-ethyl-2-methylpyridazin-3-one.
What is the SMILES notation for 6-[2-(2,4-difluorophenoxy)-6-(2-oxobut-3-enyl)phenyl]-4-ethyl-2-methylpyridazin-3-one?
The canonical SMILES for 6-[2-(2,4-difluorophenoxy)-6-(2-oxobut-3-enyl)phenyl]-4-ethyl-2-methylpyridazin-3-one is C=CC(=O)Cc1cccc(Oc2ccc(F)cc2F)c1-c1cc(CC)c(=O)n(C)n1.
What is the InChIKey of 6-[2-(2,4-difluorophenoxy)-6-(2-oxobut-3-enyl)phenyl]-4-ethyl-2-methylpyridazin-3-one?
The InChIKey is NNYYYCRXOVAOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2O3/c1-4-14-12-19(26-27(3)23(14)29)22-15(11-17(28)5-2)7-6-8-21(22)30-20-10-9-16(24)13-18(20)25/h5-10,12-13H,2,4,11H2,1,3H3.
What are the key properties of 6-[2-(2,4-difluorophenoxy)-6-(2-oxobut-3-enyl)phenyl]-4-ethyl-2-methylpyridazin-3-one?
6-[2-(2,4-difluorophenoxy)-6-(2-oxobut-3-enyl)phenyl]-4-ethyl-2-methylpyridazin-3-one has a molecular weight of 410.42 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,4-difluorophenoxy)-6-(2-oxobut-3-enyl)phenyl]-4-ethyl-2-methylpyridazin-3-one is sourced from PubChem (CID 159835166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).