N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide

C25H18F2N2O3 — CID 146525124

IUPACN-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C25H18F2N2O3/c1-3-24(30)28-16-9-11-22(32-23-10-8-15(26)12-21(23)27)19(13-16)20-14-29(2)25(31)18-7-5-4-6-17(18)20/h3-14H,1H2,2H3,(H,28,30)
InChIKeyNESJFIVVYHTKBZ-UHFFFAOYSA-N
MW432.43 g/mol
LogP5.40
Rot. Bonds5

About N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide

N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide (PubChem CID 146525124) has the molecular formula C25H18F2N2O3 and a molecular weight of 432.43 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
PubChem CID146525124
Molecular FormulaC25H18F2N2O3
Molecular Weight432.43 g/mol
Exact Mass432.13
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C25H18F2N2O3/c1-3-24(30)28-16-9-11-22(32-23-10-8-15(26)12-21(23)27)19(13-16)20-14-29(2)25(31)18-7-5-4-6-17(18)20/h3-14H,1H2,2H3,(H,28,30)
InChIKeyNESJFIVVYHTKBZ-UHFFFAOYSA-N
XLogP5.40
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.43
LogP ≤ 55.40
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 N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide (CID 146525124) is N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3ccccc23)c1.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide?
The InChIKey is NESJFIVVYHTKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N2O3/c1-3-24(30)28-16-9-11-22(32-23-10-8-15(26)12-21(23)27)19(13-16)20-14-29(2)25(31)18-7-5-4-6-17(18)20/h3-14H,1H2,2H3,(H,28,30).
What are the key properties of N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide?
N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide has a molecular weight of 432.43 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 146525124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).