tert-butyl 3-[(E)-[(4-oxo-3H-phthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate

C21H20N4O4 — CID 166202614

IUPACtert-butyl 3-[(E)-[(4-oxo-3H-phthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(/C=N/NC(=O)c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C21H20N4O4/c1-21(2,3)29-20(28)14-8-6-7-13(11-14)12-22-24-19(27)17-15-9-4-5-10-16(15)18(26)25-23-17/h4-12H,1-3H3,(H,24,27)(H,25,26)/b22-12+
InChIKeyKJHZGRHTMZHIDD-WSDLNYQXSA-N
MW392.42 g/mol
LogP2.64
Rot. Bonds4

About tert-butyl 3-[(E)-[(4-oxo-3H-phthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate

tert-butyl 3-[(E)-[(4-oxo-3H-phthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate (PubChem CID 166202614) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is tert-butyl 3-[(E)-[(4-oxo-3H-phthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[(E)-[(4-oxo-3H-phthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate
PubChem CID166202614
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Nametert-butyl 3-[(E)-[(4-oxo-3H-phthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(/C=N/NC(=O)c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C21H20N4O4/c1-21(2,3)29-20(28)14-8-6-7-13(11-14)12-22-24-19(27)17-15-9-4-5-10-16(15)18(26)25-23-17/h4-12H,1-3H3,(H,24,27)(H,25,26)/b22-12+
InChIKeyKJHZGRHTMZHIDD-WSDLNYQXSA-N
XLogP2.64
TPSA113.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

N-[(Z)-(3-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177076
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135594504
N-[(Z)-(2-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177065
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912856
N-[(Z)-(4-anilinophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7530707
N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135739412
N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912847
N-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177108
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135785100
N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177119
N-[(E)-[4-(methylamino)-3-nitrophenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 55352669
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176992

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(E)-[(4-oxo-3H-phthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate?
The IUPAC name of tert-butyl 3-[(E)-[(4-oxo-3H-phthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate (CID 166202614) is tert-butyl 3-[(E)-[(4-oxo-3H-phthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate.
What is the SMILES notation for tert-butyl 3-[(E)-[(4-oxo-3H-phthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate?
The canonical SMILES for tert-butyl 3-[(E)-[(4-oxo-3H-phthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate is CC(C)(C)OC(=O)c1cccc(/C=N/NC(=O)c2n[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of tert-butyl 3-[(E)-[(4-oxo-3H-phthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate?
The InChIKey is KJHZGRHTMZHIDD-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-21(2,3)29-20(28)14-8-6-7-13(11-14)12-22-24-19(27)17-15-9-4-5-10-16(15)18(26)25-23-17/h4-12H,1-3H3,(H,24,27)(H,25,26)/b22-12+.
What are the key properties of tert-butyl 3-[(E)-[(4-oxo-3H-phthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate?
tert-butyl 3-[(E)-[(4-oxo-3H-phthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate has a molecular weight of 392.42 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(E)-[(4-oxo-3H-phthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 166202614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).