diethyl 5,7-dimethyl-3-(4-methylphenyl)-4-oxophthalazine-1,6-dicarboxylate

C23H24N2O5 — CID 12797359

IUPACdiethyl 5,7-dimethyl-3-(4-methylphenyl)-4-oxophthalazine-1,6-dicarboxylate
SMILESCCOC(=O)c1c(C)cc2c(C(=O)OCC)nn(-c3ccc(C)cc3)c(=O)c2c1C
InChIInChI=1S/C23H24N2O5/c1-6-29-22(27)18-14(4)12-17-19(15(18)5)21(26)25(16-10-8-13(3)9-11-16)24-20(17)23(28)30-7-2/h8-12H,6-7H2,1-5H3
InChIKeyJMEVMFWMHQFIPI-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.66
Rot. Bonds5

About diethyl 5,7-dimethyl-3-(4-methylphenyl)-4-oxophthalazine-1,6-dicarboxylate

diethyl 5,7-dimethyl-3-(4-methylphenyl)-4-oxophthalazine-1,6-dicarboxylate (PubChem CID 12797359) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is diethyl 5,7-dimethyl-3-(4-methylphenyl)-4-oxophthalazine-1,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 5,7-dimethyl-3-(4-methylphenyl)-4-oxophthalazine-1,6-dicarboxylate
PubChem CID12797359
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Namediethyl 5,7-dimethyl-3-(4-methylphenyl)-4-oxophthalazine-1,6-dicarboxylate
SMILESCCOC(=O)c1c(C)cc2c(C(=O)OCC)nn(-c3ccc(C)cc3)c(=O)c2c1C
InChIInChI=1S/C23H24N2O5/c1-6-29-22(27)18-14(4)12-17-19(15(18)5)21(26)25(16-10-8-13(3)9-11-16)24-20(17)23(28)30-7-2/h8-12H,6-7H2,1-5H3
InChIKeyJMEVMFWMHQFIPI-UHFFFAOYSA-N
XLogP3.66
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
ethyl 5-acetyl-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate
CID 851059
ethyl 5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 121030891
ethyl 5-amino-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 71603592
ethyl 5-methyl-1-(4-methylphenyl)-4-[(4-methylphenyl)carbamoyl]pyrazole-3-carboxylate
CID 134090109
ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 3251508
ethyl 5-amino-3-[4-(methylamino)phenyl]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 71238798
ethyl 3-(4-methylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 4641021
ethyl 1-(4-methylphenyl)-6-oxo-4-(propylamino)pyridazine-3-carboxylate
CID 18571467
ethyl 5-[(5-chloro-2-nitrobenzoyl)amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4606086
ethyl 5-[(4-methylthiophene-2-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
CID 121030939
ethyl 5-[(2-chlorobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3361738

Frequently Asked Questions

What is the IUPAC name of diethyl 5,7-dimethyl-3-(4-methylphenyl)-4-oxophthalazine-1,6-dicarboxylate?
The IUPAC name of diethyl 5,7-dimethyl-3-(4-methylphenyl)-4-oxophthalazine-1,6-dicarboxylate (CID 12797359) is diethyl 5,7-dimethyl-3-(4-methylphenyl)-4-oxophthalazine-1,6-dicarboxylate.
What is the SMILES notation for diethyl 5,7-dimethyl-3-(4-methylphenyl)-4-oxophthalazine-1,6-dicarboxylate?
The canonical SMILES for diethyl 5,7-dimethyl-3-(4-methylphenyl)-4-oxophthalazine-1,6-dicarboxylate is CCOC(=O)c1c(C)cc2c(C(=O)OCC)nn(-c3ccc(C)cc3)c(=O)c2c1C.
What is the InChIKey of diethyl 5,7-dimethyl-3-(4-methylphenyl)-4-oxophthalazine-1,6-dicarboxylate?
The InChIKey is JMEVMFWMHQFIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-6-29-22(27)18-14(4)12-17-19(15(18)5)21(26)25(16-10-8-13(3)9-11-16)24-20(17)23(28)30-7-2/h8-12H,6-7H2,1-5H3.
What are the key properties of diethyl 5,7-dimethyl-3-(4-methylphenyl)-4-oxophthalazine-1,6-dicarboxylate?
diethyl 5,7-dimethyl-3-(4-methylphenyl)-4-oxophthalazine-1,6-dicarboxylate has a molecular weight of 408.45 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5,7-dimethyl-3-(4-methylphenyl)-4-oxophthalazine-1,6-dicarboxylate is sourced from PubChem (CID 12797359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).