[2-chloro-6-[4-ethenyl-5-(1-fluoroethenyl)-6-oxopyridazin-1-yl]phenyl]methyl acetate

C17H14ClFN2O3 — CID 123138670

IUPAC[2-chloro-6-[4-ethenyl-5-(1-fluoroethenyl)-6-oxopyridazin-1-yl]phenyl]methyl acetate
SMILESC=Cc1cnn(-c2cccc(Cl)c2COC(C)=O)c(=O)c1C(=C)F
InChIInChI=1S/C17H14ClFN2O3/c1-4-12-8-20-21(17(23)16(12)10(2)19)15-7-5-6-14(18)13(15)9-24-11(3)22/h4-8H,1-2,9H2,3H3
InChIKeyJNTSNZCNEZGZTH-UHFFFAOYSA-N
MW348.76 g/mol
LogP3.53
Rot. Bonds5

About [2-chloro-6-[4-ethenyl-5-(1-fluoroethenyl)-6-oxopyridazin-1-yl]phenyl]methyl acetate

[2-chloro-6-[4-ethenyl-5-(1-fluoroethenyl)-6-oxopyridazin-1-yl]phenyl]methyl acetate (PubChem CID 123138670) has the molecular formula C17H14ClFN2O3 and a molecular weight of 348.76 g/mol. Its IUPAC name is [2-chloro-6-[4-ethenyl-5-(1-fluoroethenyl)-6-oxopyridazin-1-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-chloro-6-[4-ethenyl-5-(1-fluoroethenyl)-6-oxopyridazin-1-yl]phenyl]methyl acetate
PubChem CID123138670
Molecular FormulaC17H14ClFN2O3
Molecular Weight348.76 g/mol
Exact Mass348.07
IUPAC Name[2-chloro-6-[4-ethenyl-5-(1-fluoroethenyl)-6-oxopyridazin-1-yl]phenyl]methyl acetate
SMILESC=Cc1cnn(-c2cccc(Cl)c2COC(C)=O)c(=O)c1C(=C)F
InChIInChI=1S/C17H14ClFN2O3/c1-4-12-8-20-21(17(23)16(12)10(2)19)15-7-5-6-14(18)13(15)9-24-11(3)22/h4-8H,1-2,9H2,3H3
InChIKeyJNTSNZCNEZGZTH-UHFFFAOYSA-N
XLogP3.53
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.76
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-((2-chloro-6-fluorobenzyl)oxy)-6-oxo-1-(o-tolyl)-1,6-dihydropyridazine-3-carboxylate
CID 7588694
Ethyl 4-[(2-chlorophenyl)methoxy]-1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate
CID 7588685
Ethyl 4-((2-chloro-6-fluorobenzyl)oxy)-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxylate
CID 7588693
Ethyl 4-((2-chloro-6-fluorobenzyl)oxy)-1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate
CID 18579925
Ethyl 2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate
CID 22508466
Propan-2-yl 2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate
CID 22508481
ethyl (E)-3-[2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate
CID 22898339
ethyl (E)-3-[2-chloro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate
CID 22898340
5-(2-Chloro-6-fluorophenyl)-3-(3-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-one
CID 23042055
3-(3-Chloro-2-methylphenyl)-5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-one
CID 23042116
Ethyl 3-[2-chloro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate
CID 53860185
Ethyl 3-[2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate
CID 54249014

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-[4-ethenyl-5-(1-fluoroethenyl)-6-oxopyridazin-1-yl]phenyl]methyl acetate?
The IUPAC name of [2-chloro-6-[4-ethenyl-5-(1-fluoroethenyl)-6-oxopyridazin-1-yl]phenyl]methyl acetate (CID 123138670) is [2-chloro-6-[4-ethenyl-5-(1-fluoroethenyl)-6-oxopyridazin-1-yl]phenyl]methyl acetate.
What is the SMILES notation for [2-chloro-6-[4-ethenyl-5-(1-fluoroethenyl)-6-oxopyridazin-1-yl]phenyl]methyl acetate?
The canonical SMILES for [2-chloro-6-[4-ethenyl-5-(1-fluoroethenyl)-6-oxopyridazin-1-yl]phenyl]methyl acetate is C=Cc1cnn(-c2cccc(Cl)c2COC(C)=O)c(=O)c1C(=C)F.
What is the InChIKey of [2-chloro-6-[4-ethenyl-5-(1-fluoroethenyl)-6-oxopyridazin-1-yl]phenyl]methyl acetate?
The InChIKey is JNTSNZCNEZGZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O3/c1-4-12-8-20-21(17(23)16(12)10(2)19)15-7-5-6-14(18)13(15)9-24-11(3)22/h4-8H,1-2,9H2,3H3.
What are the key properties of [2-chloro-6-[4-ethenyl-5-(1-fluoroethenyl)-6-oxopyridazin-1-yl]phenyl]methyl acetate?
[2-chloro-6-[4-ethenyl-5-(1-fluoroethenyl)-6-oxopyridazin-1-yl]phenyl]methyl acetate has a molecular weight of 348.76 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-[4-ethenyl-5-(1-fluoroethenyl)-6-oxopyridazin-1-yl]phenyl]methyl acetate is sourced from PubChem (CID 123138670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).