N-[4-(2,4-difluorophenoxy)-3-(4-methoxy-1-methyl-6-oxopyridazin-3-yl)phenyl]prop-2-enamide

C21H17F2N3O4 — CID 146524960

IUPACN-[4-(2,4-difluorophenoxy)-3-(4-methoxy-1-methyl-6-oxopyridazin-3-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2nn(C)c(=O)cc2OC)c1
InChIInChI=1S/C21H17F2N3O4/c1-4-19(27)24-13-6-8-16(30-17-7-5-12(22)9-15(17)23)14(10-13)21-18(29-3)11-20(28)26(2)25-21/h4-11H,1H2,2-3H3,(H,24,27)
InChIKeyBDDWHFPNSOHNHE-UHFFFAOYSA-N
MW413.38 g/mol
LogP3.65
Rot. Bonds6

About N-[4-(2,4-difluorophenoxy)-3-(4-methoxy-1-methyl-6-oxopyridazin-3-yl)phenyl]prop-2-enamide

N-[4-(2,4-difluorophenoxy)-3-(4-methoxy-1-methyl-6-oxopyridazin-3-yl)phenyl]prop-2-enamide (PubChem CID 146524960) has the molecular formula C21H17F2N3O4 and a molecular weight of 413.38 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-(4-methoxy-1-methyl-6-oxopyridazin-3-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)-3-(4-methoxy-1-methyl-6-oxopyridazin-3-yl)phenyl]prop-2-enamide
PubChem CID146524960
Molecular FormulaC21H17F2N3O4
Molecular Weight413.38 g/mol
Exact Mass413.12
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-(4-methoxy-1-methyl-6-oxopyridazin-3-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2nn(C)c(=O)cc2OC)c1
InChIInChI=1S/C21H17F2N3O4/c1-4-19(27)24-13-6-8-16(30-17-7-5-12(22)9-15(17)23)14(10-13)21-18(29-3)11-20(28)26(2)25-21/h4-11H,1H2,2-3H3,(H,24,27)
InChIKeyBDDWHFPNSOHNHE-UHFFFAOYSA-N
XLogP3.65
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-methoxy-1-methyl-6-oxopyridazin-3-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(4-methoxy-1-methyl-6-oxopyridazin-3-yl)phenyl]prop-2-enamide (CID 146524960) is N-[4-(2,4-difluorophenoxy)-3-(4-methoxy-1-methyl-6-oxopyridazin-3-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-(4-methoxy-1-methyl-6-oxopyridazin-3-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-(4-methoxy-1-methyl-6-oxopyridazin-3-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2nn(C)c(=O)cc2OC)c1.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)-3-(4-methoxy-1-methyl-6-oxopyridazin-3-yl)phenyl]prop-2-enamide?
The InChIKey is BDDWHFPNSOHNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O4/c1-4-19(27)24-13-6-8-16(30-17-7-5-12(22)9-15(17)23)14(10-13)21-18(29-3)11-20(28)26(2)25-21/h4-11H,1H2,2-3H3,(H,24,27).
What are the key properties of N-[4-(2,4-difluorophenoxy)-3-(4-methoxy-1-methyl-6-oxopyridazin-3-yl)phenyl]prop-2-enamide?
N-[4-(2,4-difluorophenoxy)-3-(4-methoxy-1-methyl-6-oxopyridazin-3-yl)phenyl]prop-2-enamide has a molecular weight of 413.38 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-difluorophenoxy)-3-(4-methoxy-1-methyl-6-oxopyridazin-3-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 146524960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).