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

C18H12Cl2F4N2O5 — CID 91093253

IUPAC(2-methoxy-2-oxoethyl) 2-chloro-3-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate
SMILESCOC(=O)COC(=O)C(Cl)=Cc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C18H12Cl2F4N2O5/c1-8-10(18(22,23)24)6-25-26(16(8)28)14-4-9(11(19)5-13(14)21)3-12(20)17(29)31-7-15(27)30-2/h3-6H,7H2,1-2H3
InChIKeySPZQVFNSPADXJQ-UHFFFAOYSA-N
MW483.20 g/mol
LogP3.65
Rot. Bonds5

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

(2-methoxy-2-oxoethyl) 2-chloro-3-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate (PubChem CID 91093253) has the molecular formula C18H12Cl2F4N2O5 and a molecular weight of 483.20 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) 2-chloro-3-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl) 2-chloro-3-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate
PubChem CID91093253
Molecular FormulaC18H12Cl2F4N2O5
Molecular Weight483.20 g/mol
Exact Mass482.01
IUPAC Name(2-methoxy-2-oxoethyl) 2-chloro-3-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate
SMILESCOC(=O)COC(=O)C(Cl)=Cc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C18H12Cl2F4N2O5/c1-8-10(18(22,23)24)6-25-26(16(8)28)14-4-9(11(19)5-13(14)21)3-12(20)17(29)31-7-15(27)30-2/h3-6H,7H2,1-2H3
InChIKeySPZQVFNSPADXJQ-UHFFFAOYSA-N
XLogP3.65
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.20
LogP ≤ 53.65
H-Bond Donors ≤ 50
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 (2-methoxy-2-oxoethyl) 2-chloro-3-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate?
The IUPAC name of (2-methoxy-2-oxoethyl) 2-chloro-3-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate (CID 91093253) is (2-methoxy-2-oxoethyl) 2-chloro-3-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate.
What is the SMILES notation for (2-methoxy-2-oxoethyl) 2-chloro-3-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate?
The canonical SMILES for (2-methoxy-2-oxoethyl) 2-chloro-3-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate is COC(=O)COC(=O)C(Cl)=Cc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl.
What is the InChIKey of (2-methoxy-2-oxoethyl) 2-chloro-3-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate?
The InChIKey is SPZQVFNSPADXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F4N2O5/c1-8-10(18(22,23)24)6-25-26(16(8)28)14-4-9(11(19)5-13(14)21)3-12(20)17(29)31-7-15(27)30-2/h3-6H,7H2,1-2H3.
What are the key properties of (2-methoxy-2-oxoethyl) 2-chloro-3-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate?
(2-methoxy-2-oxoethyl) 2-chloro-3-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate has a molecular weight of 483.20 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl) 2-chloro-3-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 91093253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).