ethyl 5,7-dimethyl-4-oxo-1-(propanoyloxymethyl)-3H-phthalazine-6-carboxylate

C17H20N2O5 — CID 13061672

IUPACethyl 5,7-dimethyl-4-oxo-1-(propanoyloxymethyl)-3H-phthalazine-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2c(COC(=O)CC)n[nH]c(=O)c2c1C
InChIInChI=1S/C17H20N2O5/c1-5-13(20)24-8-12-11-7-9(3)14(17(22)23-6-2)10(4)15(11)16(21)19-18-12/h7H,5-6,8H2,1-4H3,(H,19,21)
InChIKeyKEEMKPPPUDFFAP-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.17
Rot. Bonds5

About ethyl 5,7-dimethyl-4-oxo-1-(propanoyloxymethyl)-3H-phthalazine-6-carboxylate

ethyl 5,7-dimethyl-4-oxo-1-(propanoyloxymethyl)-3H-phthalazine-6-carboxylate (PubChem CID 13061672) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is ethyl 5,7-dimethyl-4-oxo-1-(propanoyloxymethyl)-3H-phthalazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5,7-dimethyl-4-oxo-1-(propanoyloxymethyl)-3H-phthalazine-6-carboxylate
PubChem CID13061672
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Nameethyl 5,7-dimethyl-4-oxo-1-(propanoyloxymethyl)-3H-phthalazine-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2c(COC(=O)CC)n[nH]c(=O)c2c1C
InChIInChI=1S/C17H20N2O5/c1-5-13(20)24-8-12-11-7-9(3)14(17(22)23-6-2)10(4)15(11)16(21)19-18-12/h7H,5-6,8H2,1-4H3,(H,19,21)
InChIKeyKEEMKPPPUDFFAP-UHFFFAOYSA-N
XLogP2.17
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(chloromethyl)-5,7-dimethyl-4-oxo-3H-phthalazine-6-carboxylate
CID 12667884
4-O-ethyl 5-O-methyl 3-methyl-6-oxo-1H-pyridazine-4,5-dicarboxylate
CID 10657654
diethyl 5,7-dimethyl-3-(4-methylphenyl)-4-oxophthalazine-1,6-dicarboxylate
CID 12797359
ethyl 4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carboxylate
CID 2385893
ethyl 2,6,8-trimethyl-1-oxoisoquinoline-7-carboxylate
CID 10978168
ethyl 3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,5,7-trimethyl-4-oxophthalazine-6-carboxylate
CID 15075898
ethyl 2,3,6-trimethylbenzoate
CID 13126297
ethyl 1-formyl-5,7-dimethylphthalazine-6-carboxylate
CID 88744792
ethyl 3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,5,7-trimethyl-4-oxophthalazine-6-carboxylate
CID 15075899
ethyl 1-(2-methoxyphenyl)-5,7-dimethyl-4-(2-phenylethynyl)phthalazine-6-carboxylate
CID 15113461
ethyl 6-bromo-4-methyl-2-oxo-1H-1,8-naphthyridine-3-carboxylate
CID 166831298
ethyl 2,4,6-trimethyl-3-sulfamoylbenzoate
CID 63839844

Frequently Asked Questions

What is the IUPAC name of ethyl 5,7-dimethyl-4-oxo-1-(propanoyloxymethyl)-3H-phthalazine-6-carboxylate?
The IUPAC name of ethyl 5,7-dimethyl-4-oxo-1-(propanoyloxymethyl)-3H-phthalazine-6-carboxylate (CID 13061672) is ethyl 5,7-dimethyl-4-oxo-1-(propanoyloxymethyl)-3H-phthalazine-6-carboxylate.
What is the SMILES notation for ethyl 5,7-dimethyl-4-oxo-1-(propanoyloxymethyl)-3H-phthalazine-6-carboxylate?
The canonical SMILES for ethyl 5,7-dimethyl-4-oxo-1-(propanoyloxymethyl)-3H-phthalazine-6-carboxylate is CCOC(=O)c1c(C)cc2c(COC(=O)CC)n[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 5,7-dimethyl-4-oxo-1-(propanoyloxymethyl)-3H-phthalazine-6-carboxylate?
The InChIKey is KEEMKPPPUDFFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-5-13(20)24-8-12-11-7-9(3)14(17(22)23-6-2)10(4)15(11)16(21)19-18-12/h7H,5-6,8H2,1-4H3,(H,19,21).
What are the key properties of ethyl 5,7-dimethyl-4-oxo-1-(propanoyloxymethyl)-3H-phthalazine-6-carboxylate?
ethyl 5,7-dimethyl-4-oxo-1-(propanoyloxymethyl)-3H-phthalazine-6-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,7-dimethyl-4-oxo-1-(propanoyloxymethyl)-3H-phthalazine-6-carboxylate is sourced from PubChem (CID 13061672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).