4-[2-(2,4-difluoroanilino)-5-prop-2-enoylphenyl]-2-methylisoquinolin-1-one

C25H18F2N2O2 — CID 146576624

IUPAC4-[2-(2,4-difluoroanilino)-5-prop-2-enoylphenyl]-2-methylisoquinolin-1-one
SMILESC=CC(=O)c1ccc(Nc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C25H18F2N2O2/c1-3-24(30)15-8-10-22(28-23-11-9-16(26)13-21(23)27)19(12-15)20-14-29(2)25(31)18-7-5-4-6-17(18)20/h3-14,28H,1H2,2H3
InChIKeyVQHAXPJNWYLEFJ-UHFFFAOYSA-N
MW416.43 g/mol
LogP5.60
Rot. Bonds5

About 4-[2-(2,4-difluoroanilino)-5-prop-2-enoylphenyl]-2-methylisoquinolin-1-one

4-[2-(2,4-difluoroanilino)-5-prop-2-enoylphenyl]-2-methylisoquinolin-1-one (PubChem CID 146576624) has the molecular formula C25H18F2N2O2 and a molecular weight of 416.43 g/mol. Its IUPAC name is 4-[2-(2,4-difluoroanilino)-5-prop-2-enoylphenyl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[2-(2,4-difluoroanilino)-5-prop-2-enoylphenyl]-2-methylisoquinolin-1-one
PubChem CID146576624
Molecular FormulaC25H18F2N2O2
Molecular Weight416.43 g/mol
Exact Mass416.13
IUPAC Name4-[2-(2,4-difluoroanilino)-5-prop-2-enoylphenyl]-2-methylisoquinolin-1-one
SMILESC=CC(=O)c1ccc(Nc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C25H18F2N2O2/c1-3-24(30)15-8-10-22(28-23-11-9-16(26)13-21(23)27)19(12-15)20-14-29(2)25(31)18-7-5-4-6-17(18)20/h3-14,28H,1H2,2H3
InChIKeyVQHAXPJNWYLEFJ-UHFFFAOYSA-N
XLogP5.60
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.43
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,4-difluoroanilino)-5-prop-2-enoylphenyl]-2-methylisoquinolin-1-one?
The IUPAC name of 4-[2-(2,4-difluoroanilino)-5-prop-2-enoylphenyl]-2-methylisoquinolin-1-one (CID 146576624) is 4-[2-(2,4-difluoroanilino)-5-prop-2-enoylphenyl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[2-(2,4-difluoroanilino)-5-prop-2-enoylphenyl]-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[2-(2,4-difluoroanilino)-5-prop-2-enoylphenyl]-2-methylisoquinolin-1-one is C=CC(=O)c1ccc(Nc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3ccccc23)c1.
What is the InChIKey of 4-[2-(2,4-difluoroanilino)-5-prop-2-enoylphenyl]-2-methylisoquinolin-1-one?
The InChIKey is VQHAXPJNWYLEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N2O2/c1-3-24(30)15-8-10-22(28-23-11-9-16(26)13-21(23)27)19(12-15)20-14-29(2)25(31)18-7-5-4-6-17(18)20/h3-14,28H,1H2,2H3.
What are the key properties of 4-[2-(2,4-difluoroanilino)-5-prop-2-enoylphenyl]-2-methylisoquinolin-1-one?
4-[2-(2,4-difluoroanilino)-5-prop-2-enoylphenyl]-2-methylisoquinolin-1-one has a molecular weight of 416.43 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-difluoroanilino)-5-prop-2-enoylphenyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 146576624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).