(E)-but-2-enedioic acid;3-[2-(dimethylamino)ethoxy]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

C20H22F3N3O6 — CID 6448745

IUPAC(E)-but-2-enedioic acid;3-[2-(dimethylamino)ethoxy]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCc1cc(=O)c(OCCN(C)C)nn1-c1cccc(C(F)(F)F)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H18F3N3O2.C4H4O4/c1-11-9-14(23)15(24-8-7-21(2)3)20-22(11)13-6-4-5-12(10-13)16(17,18)19;5-3(6)1-2-4(7)8/h4-6,9-10H,7-8H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLRHFHEVUQKTRAJ-WLHGVMLRSA-N
MW457.41 g/mol
LogP2.21
Rot. Bonds7

About (E)-but-2-enedioic acid;3-[2-(dimethylamino)ethoxy]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

(E)-but-2-enedioic acid;3-[2-(dimethylamino)ethoxy]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 6448745) has the molecular formula C20H22F3N3O6 and a molecular weight of 457.41 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-[2-(dimethylamino)ethoxy]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-[2-(dimethylamino)ethoxy]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID6448745
Molecular FormulaC20H22F3N3O6
Molecular Weight457.41 g/mol
Exact Mass457.15
IUPAC Name(E)-but-2-enedioic acid;3-[2-(dimethylamino)ethoxy]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCc1cc(=O)c(OCCN(C)C)nn1-c1cccc(C(F)(F)F)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H18F3N3O2.C4H4O4/c1-11-9-14(23)15(24-8-7-21(2)3)20-22(11)13-6-4-5-12(10-13)16(17,18)19;5-3(6)1-2-4(7)8/h4-6,9-10H,7-8H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLRHFHEVUQKTRAJ-WLHGVMLRSA-N
XLogP2.21
TPSA121.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (E)-but-2-enedioic acid;3-[2-(dimethylamino)ethoxy]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of (E)-but-2-enedioic acid;3-[2-(dimethylamino)ethoxy]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (CID 6448745) is (E)-but-2-enedioic acid;3-[2-(dimethylamino)ethoxy]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for (E)-but-2-enedioic acid;3-[2-(dimethylamino)ethoxy]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for (E)-but-2-enedioic acid;3-[2-(dimethylamino)ethoxy]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is Cc1cc(=O)c(OCCN(C)C)nn1-c1cccc(C(F)(F)F)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-[2-(dimethylamino)ethoxy]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is LRHFHEVUQKTRAJ-WLHGVMLRSA-N. The full InChI is InChI=1S/C16H18F3N3O2.C4H4O4/c1-11-9-14(23)15(24-8-7-21(2)3)20-22(11)13-6-4-5-12(10-13)16(17,18)19;5-3(6)1-2-4(7)8/h4-6,9-10H,7-8H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-[2-(dimethylamino)ethoxy]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
(E)-but-2-enedioic acid;3-[2-(dimethylamino)ethoxy]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 457.41 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-[2-(dimethylamino)ethoxy]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 6448745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).