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

C27H21FN2O3 — CID 160687414

IUPAC4-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-ynyl)phenyl]-2-methylphthalazin-1-one
SMILESC#CC(=O)Cc1cccc(Oc2c(C)cc(F)cc2C)c1-c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C27H21FN2O3/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/h1,6-14H,15H2,2-4H3
InChIKeyROYGTVFHKZLJBS-UHFFFAOYSA-N
MW440.47 g/mol
LogP4.89
Rot. Bonds5

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

4-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-ynyl)phenyl]-2-methylphthalazin-1-one (PubChem CID 160687414) has the molecular formula C27H21FN2O3 and a molecular weight of 440.47 g/mol. Its IUPAC name is 4-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-ynyl)phenyl]-2-methylphthalazin-1-one.

Molecular Properties

Compound Name4-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-ynyl)phenyl]-2-methylphthalazin-1-one
PubChem CID160687414
Molecular FormulaC27H21FN2O3
Molecular Weight440.47 g/mol
Exact Mass440.15
IUPAC Name4-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-ynyl)phenyl]-2-methylphthalazin-1-one
SMILESC#CC(=O)Cc1cccc(Oc2c(C)cc(F)cc2C)c1-c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C27H21FN2O3/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/h1,6-14H,15H2,2-4H3
InChIKeyROYGTVFHKZLJBS-UHFFFAOYSA-N
XLogP4.89
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-ynyl)phenyl]-2-methylphthalazin-1-one?
The IUPAC name of 4-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-ynyl)phenyl]-2-methylphthalazin-1-one (CID 160687414) is 4-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-ynyl)phenyl]-2-methylphthalazin-1-one.
What is the SMILES notation for 4-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-ynyl)phenyl]-2-methylphthalazin-1-one?
The canonical SMILES for 4-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-ynyl)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-ynyl)phenyl]-2-methylphthalazin-1-one?
The InChIKey is ROYGTVFHKZLJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O3/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/h1,6-14H,15H2,2-4H3.
What are the key properties of 4-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-ynyl)phenyl]-2-methylphthalazin-1-one?
4-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-ynyl)phenyl]-2-methylphthalazin-1-one has a molecular weight of 440.47 g/mol, XLogP of 4.89, 5 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-ynyl)phenyl]-2-methylphthalazin-1-one is sourced from PubChem (CID 160687414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).