methyl 4-[1-[(2-diphenylphosphanylphenyl)methyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate

C32H24F3N2O3P — CID 175987644

IUPACmethyl 4-[1-[(2-diphenylphosphanylphenyl)methyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(=O)n(Cc3ccccc3P(c3ccccc3)c3ccccc3)n2)cc1C(F)(F)F
InChIInChI=1S/C32H24F3N2O3P/c1-40-31(39)26-17-16-22(20-27(26)32(33,34)35)28-18-19-30(38)37(36-28)21-23-10-8-9-15-29(23)41(24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-20H,21H2,1H3
InChIKeyNTFWBYQCNYJEDW-UHFFFAOYSA-N
MW572.52 g/mol
LogP5.52
Rot. Bonds7

About methyl 4-[1-[(2-diphenylphosphanylphenyl)methyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate

methyl 4-[1-[(2-diphenylphosphanylphenyl)methyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate (PubChem CID 175987644) has the molecular formula C32H24F3N2O3P and a molecular weight of 572.52 g/mol. Its IUPAC name is methyl 4-[1-[(2-diphenylphosphanylphenyl)methyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[(2-diphenylphosphanylphenyl)methyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate
PubChem CID175987644
Molecular FormulaC32H24F3N2O3P
Molecular Weight572.52 g/mol
Exact Mass572.15
IUPAC Namemethyl 4-[1-[(2-diphenylphosphanylphenyl)methyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(=O)n(Cc3ccccc3P(c3ccccc3)c3ccccc3)n2)cc1C(F)(F)F
InChIInChI=1S/C32H24F3N2O3P/c1-40-31(39)26-17-16-22(20-27(26)32(33,34)35)28-18-19-30(38)37(36-28)21-23-10-8-9-15-29(23)41(24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-20H,21H2,1H3
InChIKeyNTFWBYQCNYJEDW-UHFFFAOYSA-N
XLogP5.52
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.52
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[1-(chloromethyl)-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate
CID 175518275
methyl 4-(1-amino-6-oxopyridazin-3-yl)-2-(trifluoromethyl)benzoate
CID 175518290
2-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzoic acid
CID 91259873
2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 25249869
methyl 2-[2-(2-chlorophenyl)ethyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylate
CID 22562248
methyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate
CID 175851672
N-[2-methyl-5-[6-oxo-1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]pyridazin-3-yl]phenyl]propanamide
CID 27260731
2-[(2-fluorophenyl)methyl]-6-phenylpyridazin-3-one
CID 6461113
2-[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3685474
methyl 4-anilino-2-(trifluoromethyl)benzoate
CID 165389025
2-[3-(3-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 41376282
methyl 2-(trifluoromethyl)benzoate
CID 2775578

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(2-diphenylphosphanylphenyl)methyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-[1-[(2-diphenylphosphanylphenyl)methyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate (CID 175987644) is methyl 4-[1-[(2-diphenylphosphanylphenyl)methyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-[1-[(2-diphenylphosphanylphenyl)methyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-[1-[(2-diphenylphosphanylphenyl)methyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate is COC(=O)c1ccc(-c2ccc(=O)n(Cc3ccccc3P(c3ccccc3)c3ccccc3)n2)cc1C(F)(F)F.
What is the InChIKey of methyl 4-[1-[(2-diphenylphosphanylphenyl)methyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate?
The InChIKey is NTFWBYQCNYJEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F3N2O3P/c1-40-31(39)26-17-16-22(20-27(26)32(33,34)35)28-18-19-30(38)37(36-28)21-23-10-8-9-15-29(23)41(24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-20H,21H2,1H3.
What are the key properties of methyl 4-[1-[(2-diphenylphosphanylphenyl)methyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate?
methyl 4-[1-[(2-diphenylphosphanylphenyl)methyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate has a molecular weight of 572.52 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[(2-diphenylphosphanylphenyl)methyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 175987644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).