ethyl 2-[4-(1-methoxyethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate

C16H17F3N2O4 — CID 162364127

IUPACethyl 2-[4-(1-methoxyethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate
SMILESCCOC(=O)Cn1nc(C(C)OC)c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C16H17F3N2O4/c1-4-25-13(22)8-21-15(23)11-6-5-10(16(17,18)19)7-12(11)14(20-21)9(2)24-3/h5-7,9H,4,8H2,1-3H3
InChIKeyBEUDIEZWTLMCLK-UHFFFAOYSA-N
MW358.32 g/mol
LogP2.69
Rot. Bonds5

About ethyl 2-[4-(1-methoxyethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate

ethyl 2-[4-(1-methoxyethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate (PubChem CID 162364127) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is ethyl 2-[4-(1-methoxyethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(1-methoxyethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate
PubChem CID162364127
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Nameethyl 2-[4-(1-methoxyethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate
SMILESCCOC(=O)Cn1nc(C(C)OC)c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C16H17F3N2O4/c1-4-25-13(22)8-21-15(23)11-6-5-10(16(17,18)19)7-12(11)14(20-21)9(2)24-3/h5-7,9H,4,8H2,1-3H3
InChIKeyBEUDIEZWTLMCLK-UHFFFAOYSA-N
XLogP2.69
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1-methoxyethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate?
The IUPAC name of ethyl 2-[4-(1-methoxyethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate (CID 162364127) is ethyl 2-[4-(1-methoxyethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(1-methoxyethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-(1-methoxyethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate is CCOC(=O)Cn1nc(C(C)OC)c2cc(C(F)(F)F)ccc2c1=O.
What is the InChIKey of ethyl 2-[4-(1-methoxyethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate?
The InChIKey is BEUDIEZWTLMCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O4/c1-4-25-13(22)8-21-15(23)11-6-5-10(16(17,18)19)7-12(11)14(20-21)9(2)24-3/h5-7,9H,4,8H2,1-3H3.
What are the key properties of ethyl 2-[4-(1-methoxyethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate?
ethyl 2-[4-(1-methoxyethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate has a molecular weight of 358.32 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1-methoxyethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate is sourced from PubChem (CID 162364127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).