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

C17H14ClF3N2O3 — CID 22898339

IUPACethyl (E)-3-[2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(-n2ncc(C(F)(F)F)c(C)c2=O)ccc1Cl
InChIInChI=1S/C17H14ClF3N2O3/c1-3-26-15(24)7-4-11-8-12(5-6-14(11)18)23-16(25)10(2)13(9-22-23)17(19,20)21/h4-9H,3H2,1-2H3/b7-4+
InChIKeyQVKHFOACDCCPIG-QPJJXVBHSA-N
MW386.76 g/mol
LogP3.79
Rot. Bonds4

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

ethyl (E)-3-[2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate (PubChem CID 22898339) has the molecular formula C17H14ClF3N2O3 and a molecular weight of 386.76 g/mol. Its IUPAC name is ethyl (E)-3-[2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate
PubChem CID22898339
Molecular FormulaC17H14ClF3N2O3
Molecular Weight386.76 g/mol
Exact Mass386.06
IUPAC Nameethyl (E)-3-[2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(-n2ncc(C(F)(F)F)c(C)c2=O)ccc1Cl
InChIInChI=1S/C17H14ClF3N2O3/c1-3-26-15(24)7-4-11-8-12(5-6-14(11)18)23-16(25)10(2)13(9-22-23)17(19,20)21/h4-9H,3H2,1-2H3/b7-4+
InChIKeyQVKHFOACDCCPIG-QPJJXVBHSA-N
XLogP3.79
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.76
LogP ≤ 53.79
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-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate (CID 22898339) is ethyl (E)-3-[2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(-n2ncc(C(F)(F)F)c(C)c2=O)ccc1Cl.
What is the InChIKey of ethyl (E)-3-[2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate?
The InChIKey is QVKHFOACDCCPIG-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H14ClF3N2O3/c1-3-26-15(24)7-4-11-8-12(5-6-14(11)18)23-16(25)10(2)13(9-22-23)17(19,20)21/h4-9H,3H2,1-2H3/b7-4+.
What are the key properties of ethyl (E)-3-[2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate?
ethyl (E)-3-[2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate has a molecular weight of 386.76 g/mol, XLogP of 3.79, 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-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 22898339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).