methyl 2-[(Z)-[(4-oxo-3-propylphthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate

C21H20N4O4 — CID 9231320

IUPACmethyl 2-[(Z)-[(4-oxo-3-propylphthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate
SMILESCCCn1nc(C(=O)N/N=C\c2ccccc2C(=O)OC)c2ccccc2c1=O
InChIInChI=1S/C21H20N4O4/c1-3-12-25-20(27)17-11-7-6-10-16(17)18(24-25)19(26)23-22-13-14-8-4-5-9-15(14)21(28)29-2/h4-11,13H,3,12H2,1-2H3,(H,23,26)/b22-13-
InChIKeyAODXZJJLRNRRIC-XKZIYDEJSA-N
MW392.42 g/mol
LogP2.36
Rot. Bonds6

About methyl 2-[(Z)-[(4-oxo-3-propylphthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate

methyl 2-[(Z)-[(4-oxo-3-propylphthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate (PubChem CID 9231320) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is methyl 2-[(Z)-[(4-oxo-3-propylphthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(Z)-[(4-oxo-3-propylphthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate
PubChem CID9231320
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Namemethyl 2-[(Z)-[(4-oxo-3-propylphthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate
SMILESCCCn1nc(C(=O)N/N=C\c2ccccc2C(=O)OC)c2ccccc2c1=O
InChIInChI=1S/C21H20N4O4/c1-3-12-25-20(27)17-11-7-6-10-16(17)18(24-25)19(26)23-22-13-14-8-4-5-9-15(14)21(28)29-2/h4-11,13H,3,12H2,1-2H3,(H,23,26)/b22-13-
InChIKeyAODXZJJLRNRRIC-XKZIYDEJSA-N
XLogP2.36
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-[(4-oxo-3-propylphthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 2-[(Z)-[(4-oxo-3-propylphthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate (CID 9231320) is methyl 2-[(Z)-[(4-oxo-3-propylphthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 2-[(Z)-[(4-oxo-3-propylphthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 2-[(Z)-[(4-oxo-3-propylphthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate is CCCn1nc(C(=O)N/N=C\c2ccccc2C(=O)OC)c2ccccc2c1=O.
What is the InChIKey of methyl 2-[(Z)-[(4-oxo-3-propylphthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate?
The InChIKey is AODXZJJLRNRRIC-XKZIYDEJSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-3-12-25-20(27)17-11-7-6-10-16(17)18(24-25)19(26)23-22-13-14-8-4-5-9-15(14)21(28)29-2/h4-11,13H,3,12H2,1-2H3,(H,23,26)/b22-13-.
What are the key properties of methyl 2-[(Z)-[(4-oxo-3-propylphthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate?
methyl 2-[(Z)-[(4-oxo-3-propylphthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate has a molecular weight of 392.42 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-[(4-oxo-3-propylphthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 9231320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).