N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

C21H22N4O4 — CID 135811409

IUPACN-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCOc1ccc(O)c(/C(C)=N/NC(=O)c2nn(C(C)C)c(=O)c3ccccc23)c1
InChIInChI=1S/C21H22N4O4/c1-12(2)25-21(28)16-8-6-5-7-15(16)19(24-25)20(27)23-22-13(3)17-11-14(29-4)9-10-18(17)26/h5-12,26H,1-4H3,(H,23,27)/b22-13+
InChIKeyUHTPMPBYVYHUQT-LPYMAVHISA-N
MW394.43 g/mol
LogP2.85
Rot. Bonds5

About N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (PubChem CID 135811409) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
PubChem CID135811409
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCOc1ccc(O)c(/C(C)=N/NC(=O)c2nn(C(C)C)c(=O)c3ccccc23)c1
InChIInChI=1S/C21H22N4O4/c1-12(2)25-21(28)16-8-6-5-7-15(16)19(24-25)20(27)23-22-13(3)17-11-14(29-4)9-10-18(17)26/h5-12,26H,1-4H3,(H,23,27)/b22-13+
InChIKeyUHTPMPBYVYHUQT-LPYMAVHISA-N
XLogP2.85
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The IUPAC name of N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (CID 135811409) is N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.
What is the SMILES notation for N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The canonical SMILES for N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is COc1ccc(O)c(/C(C)=N/NC(=O)c2nn(C(C)C)c(=O)c3ccccc23)c1.
What is the InChIKey of N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The InChIKey is UHTPMPBYVYHUQT-LPYMAVHISA-N. The full InChI is InChI=1S/C21H22N4O4/c1-12(2)25-21(28)16-8-6-5-7-15(16)19(24-25)20(27)23-22-13(3)17-11-14(29-4)9-10-18(17)26/h5-12,26H,1-4H3,(H,23,27)/b22-13+.
What are the key properties of N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is sourced from PubChem (CID 135811409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).