[5-ethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl] (E)-3-pyridazin-4-ylprop-2-enoate

C23H18F3N3O4 — CID 56971401

IUPAC[5-ethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl] (E)-3-pyridazin-4-ylprop-2-enoate
SMILESCCOc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)c(OC(=O)/C=C/c2ccnnc2)c1
InChIInChI=1S/C23H18F3N3O4/c1-2-32-18-7-8-19(22(31)29-17-5-3-4-16(12-17)23(24,25)26)20(13-18)33-21(30)9-6-15-10-11-27-28-14-15/h3-14H,2H2,1H3,(H,29,31)/b9-6+
InChIKeySAQOTYANPUWRRM-RMKNXTFCSA-N
MW457.41 g/mol
LogP4.77
Rot. Bonds7

About [5-ethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl] (E)-3-pyridazin-4-ylprop-2-enoate

[5-ethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl] (E)-3-pyridazin-4-ylprop-2-enoate (PubChem CID 56971401) has the molecular formula C23H18F3N3O4 and a molecular weight of 457.41 g/mol. Its IUPAC name is [5-ethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl] (E)-3-pyridazin-4-ylprop-2-enoate.

Molecular Properties

Compound Name[5-ethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl] (E)-3-pyridazin-4-ylprop-2-enoate
PubChem CID56971401
Molecular FormulaC23H18F3N3O4
Molecular Weight457.41 g/mol
Exact Mass457.12
IUPAC Name[5-ethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl] (E)-3-pyridazin-4-ylprop-2-enoate
SMILESCCOc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)c(OC(=O)/C=C/c2ccnnc2)c1
InChIInChI=1S/C23H18F3N3O4/c1-2-32-18-7-8-19(22(31)29-17-5-3-4-16(12-17)23(24,25)26)20(13-18)33-21(30)9-6-15-10-11-27-28-14-15/h3-14H,2H2,1H3,(H,29,31)/b9-6+
InChIKeySAQOTYANPUWRRM-RMKNXTFCSA-N
XLogP4.77
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-ethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl] (E)-3-pyridazin-4-ylprop-2-enoate?
The IUPAC name of [5-ethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl] (E)-3-pyridazin-4-ylprop-2-enoate (CID 56971401) is [5-ethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl] (E)-3-pyridazin-4-ylprop-2-enoate.
What is the SMILES notation for [5-ethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl] (E)-3-pyridazin-4-ylprop-2-enoate?
The canonical SMILES for [5-ethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl] (E)-3-pyridazin-4-ylprop-2-enoate is CCOc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)c(OC(=O)/C=C/c2ccnnc2)c1.
What is the InChIKey of [5-ethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl] (E)-3-pyridazin-4-ylprop-2-enoate?
The InChIKey is SAQOTYANPUWRRM-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H18F3N3O4/c1-2-32-18-7-8-19(22(31)29-17-5-3-4-16(12-17)23(24,25)26)20(13-18)33-21(30)9-6-15-10-11-27-28-14-15/h3-14H,2H2,1H3,(H,29,31)/b9-6+.
What are the key properties of [5-ethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl] (E)-3-pyridazin-4-ylprop-2-enoate?
[5-ethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl] (E)-3-pyridazin-4-ylprop-2-enoate has a molecular weight of 457.41 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl] (E)-3-pyridazin-4-ylprop-2-enoate is sourced from PubChem (CID 56971401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).