4-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-enyl)phenyl]-2-methylphthalazin-1-one

C27H23FN2O3 — CID 157176141

IUPAC4-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-enyl)phenyl]-2-methylphthalazin-1-one
SMILESC=CC(=O)Cc1cccc(Oc2c(C)cc(F)cc2C)c1-c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C27H23FN2O3/c1-5-20(31)15-18-9-8-12-23(33-26-16(2)13-19(28)14-17(26)3)24(18)25-21-10-6-7-11-22(21)27(32)30(4)29-25/h5-14H,1,15H2,2-4H3
InChIKeyAOAHYWRBSODJTF-UHFFFAOYSA-N
MW442.49 g/mol
LogP5.45
Rot. Bonds6

About 4-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-enyl)phenyl]-2-methylphthalazin-1-one

4-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-enyl)phenyl]-2-methylphthalazin-1-one (PubChem CID 157176141) has the molecular formula C27H23FN2O3 and a molecular weight of 442.49 g/mol. Its IUPAC name is 4-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-enyl)phenyl]-2-methylphthalazin-1-one.

Molecular Properties

Compound Name4-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-enyl)phenyl]-2-methylphthalazin-1-one
PubChem CID157176141
Molecular FormulaC27H23FN2O3
Molecular Weight442.49 g/mol
Exact Mass442.17
IUPAC Name4-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-enyl)phenyl]-2-methylphthalazin-1-one
SMILESC=CC(=O)Cc1cccc(Oc2c(C)cc(F)cc2C)c1-c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C27H23FN2O3/c1-5-20(31)15-18-9-8-12-23(33-26-16(2)13-19(28)14-17(26)3)24(18)25-21-10-6-7-11-22(21)27(32)30(4)29-25/h5-14H,1,15H2,2-4H3
InChIKeyAOAHYWRBSODJTF-UHFFFAOYSA-N
XLogP5.45
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 55.45
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 4-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-enyl)phenyl]-2-methylphthalazin-1-one?
The IUPAC name of 4-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-enyl)phenyl]-2-methylphthalazin-1-one (CID 157176141) is 4-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-enyl)phenyl]-2-methylphthalazin-1-one.
What is the SMILES notation for 4-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-enyl)phenyl]-2-methylphthalazin-1-one?
The canonical SMILES for 4-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-enyl)phenyl]-2-methylphthalazin-1-one is C=CC(=O)Cc1cccc(Oc2c(C)cc(F)cc2C)c1-c1nn(C)c(=O)c2ccccc12.
What is the InChIKey of 4-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-enyl)phenyl]-2-methylphthalazin-1-one?
The InChIKey is AOAHYWRBSODJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O3/c1-5-20(31)15-18-9-8-12-23(33-26-16(2)13-19(28)14-17(26)3)24(18)25-21-10-6-7-11-22(21)27(32)30(4)29-25/h5-14H,1,15H2,2-4H3.
What are the key properties of 4-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-enyl)phenyl]-2-methylphthalazin-1-one?
4-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-enyl)phenyl]-2-methylphthalazin-1-one has a molecular weight of 442.49 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-enyl)phenyl]-2-methylphthalazin-1-one is sourced from PubChem (CID 157176141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).