N-(diethoxyphosphanylmethyl)-3-[[3-[3-(difluoromethoxy)-4-methoxyphenyl]-6-oxopyridazin-1-yl]methyl]benzamide

C25H28F2N3O6P — CID 142968088

IUPACN-(diethoxyphosphanylmethyl)-3-[[3-[3-(difluoromethoxy)-4-methoxyphenyl]-6-oxopyridazin-1-yl]methyl]benzamide
SMILESCCOP(CNC(=O)c1cccc(Cn2nc(-c3ccc(OC)c(OC(F)F)c3)ccc2=O)c1)OCC
InChIInChI=1S/C25H28F2N3O6P/c1-4-34-37(35-5-2)16-28-24(32)19-8-6-7-17(13-19)15-30-23(31)12-10-20(29-30)18-9-11-21(33-3)22(14-18)36-25(26)27/h6-14,25H,4-5,15-16H2,1-3H3,(H,28,32)
InChIKeyORTUYOSGTBGKKI-UHFFFAOYSA-N
MW535.48 g/mol
LogP4.64
Rot. Bonds13

About N-(diethoxyphosphanylmethyl)-3-[[3-[3-(difluoromethoxy)-4-methoxyphenyl]-6-oxopyridazin-1-yl]methyl]benzamide

N-(diethoxyphosphanylmethyl)-3-[[3-[3-(difluoromethoxy)-4-methoxyphenyl]-6-oxopyridazin-1-yl]methyl]benzamide (PubChem CID 142968088) has the molecular formula C25H28F2N3O6P and a molecular weight of 535.48 g/mol. Its IUPAC name is N-(diethoxyphosphanylmethyl)-3-[[3-[3-(difluoromethoxy)-4-methoxyphenyl]-6-oxopyridazin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(diethoxyphosphanylmethyl)-3-[[3-[3-(difluoromethoxy)-4-methoxyphenyl]-6-oxopyridazin-1-yl]methyl]benzamide
PubChem CID142968088
Molecular FormulaC25H28F2N3O6P
Molecular Weight535.48 g/mol
Exact Mass535.17
IUPAC NameN-(diethoxyphosphanylmethyl)-3-[[3-[3-(difluoromethoxy)-4-methoxyphenyl]-6-oxopyridazin-1-yl]methyl]benzamide
SMILESCCOP(CNC(=O)c1cccc(Cn2nc(-c3ccc(OC)c(OC(F)F)c3)ccc2=O)c1)OCC
InChIInChI=1S/C25H28F2N3O6P/c1-4-34-37(35-5-2)16-28-24(32)19-8-6-7-17(13-19)15-30-23(31)12-10-20(29-30)18-9-11-21(33-3)22(14-18)36-25(26)27/h6-14,25H,4-5,15-16H2,1-3H3,(H,28,32)
InChIKeyORTUYOSGTBGKKI-UHFFFAOYSA-N
XLogP4.64
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.48
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N-(diethoxyphosphanylmethyl)-3-[[3-[3-(difluoromethoxy)-4-methoxyphenyl]-6-oxopyridazin-1-yl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(diethoxyphosphanylmethyl)-3-[[3-[3-(difluoromethoxy)-4-methoxyphenyl]-6-oxopyridazin-1-yl]methyl]benzamide?
The IUPAC name of N-(diethoxyphosphanylmethyl)-3-[[3-[3-(difluoromethoxy)-4-methoxyphenyl]-6-oxopyridazin-1-yl]methyl]benzamide (CID 142968088) is N-(diethoxyphosphanylmethyl)-3-[[3-[3-(difluoromethoxy)-4-methoxyphenyl]-6-oxopyridazin-1-yl]methyl]benzamide.
What is the SMILES notation for N-(diethoxyphosphanylmethyl)-3-[[3-[3-(difluoromethoxy)-4-methoxyphenyl]-6-oxopyridazin-1-yl]methyl]benzamide?
The canonical SMILES for N-(diethoxyphosphanylmethyl)-3-[[3-[3-(difluoromethoxy)-4-methoxyphenyl]-6-oxopyridazin-1-yl]methyl]benzamide is CCOP(CNC(=O)c1cccc(Cn2nc(-c3ccc(OC)c(OC(F)F)c3)ccc2=O)c1)OCC.
What is the InChIKey of N-(diethoxyphosphanylmethyl)-3-[[3-[3-(difluoromethoxy)-4-methoxyphenyl]-6-oxopyridazin-1-yl]methyl]benzamide?
The InChIKey is ORTUYOSGTBGKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N3O6P/c1-4-34-37(35-5-2)16-28-24(32)19-8-6-7-17(13-19)15-30-23(31)12-10-20(29-30)18-9-11-21(33-3)22(14-18)36-25(26)27/h6-14,25H,4-5,15-16H2,1-3H3,(H,28,32).
What are the key properties of N-(diethoxyphosphanylmethyl)-3-[[3-[3-(difluoromethoxy)-4-methoxyphenyl]-6-oxopyridazin-1-yl]methyl]benzamide?
N-(diethoxyphosphanylmethyl)-3-[[3-[3-(difluoromethoxy)-4-methoxyphenyl]-6-oxopyridazin-1-yl]methyl]benzamide has a molecular weight of 535.48 g/mol, XLogP of 4.64, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diethoxyphosphanylmethyl)-3-[[3-[3-(difluoromethoxy)-4-methoxyphenyl]-6-oxopyridazin-1-yl]methyl]benzamide is sourced from PubChem (CID 142968088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).