ethyl (E)-3-[2-chloro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate

C16H12ClF3N2O3 — CID 22898340

IUPACethyl (E)-3-[2-chloro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(-n2ncc(C(F)(F)F)cc2=O)ccc1Cl
InChIInChI=1S/C16H12ClF3N2O3/c1-2-25-15(24)6-3-10-7-12(4-5-13(10)17)22-14(23)8-11(9-21-22)16(18,19)20/h3-9H,2H2,1H3/b6-3+
InChIKeyGVXIANFRHOOWTJ-ZZXKWVIFSA-N
MW372.73 g/mol
LogP3.48
Rot. Bonds4

About ethyl (E)-3-[2-chloro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate

ethyl (E)-3-[2-chloro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate (PubChem CID 22898340) has the molecular formula C16H12ClF3N2O3 and a molecular weight of 372.73 g/mol. Its IUPAC name is ethyl (E)-3-[2-chloro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-chloro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate
PubChem CID22898340
Molecular FormulaC16H12ClF3N2O3
Molecular Weight372.73 g/mol
Exact Mass372.05
IUPAC Nameethyl (E)-3-[2-chloro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(-n2ncc(C(F)(F)F)cc2=O)ccc1Cl
InChIInChI=1S/C16H12ClF3N2O3/c1-2-25-15(24)6-3-10-7-12(4-5-13(10)17)22-14(23)8-11(9-21-22)16(18,19)20/h3-9H,2H2,1H3/b6-3+
InChIKeyGVXIANFRHOOWTJ-ZZXKWVIFSA-N
XLogP3.48
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.73
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl (E)-3-[2-chloro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-chloro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate (CID 22898340) is ethyl (E)-3-[2-chloro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-chloro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-chloro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(-n2ncc(C(F)(F)F)cc2=O)ccc1Cl.
What is the InChIKey of ethyl (E)-3-[2-chloro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate?
The InChIKey is GVXIANFRHOOWTJ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H12ClF3N2O3/c1-2-25-15(24)6-3-10-7-12(4-5-13(10)17)22-14(23)8-11(9-21-22)16(18,19)20/h3-9H,2H2,1H3/b6-3+.
What are the key properties of ethyl (E)-3-[2-chloro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate?
ethyl (E)-3-[2-chloro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate has a molecular weight of 372.73 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-chloro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 22898340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).