N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide

C23H18N4O4 — CID 135725860

IUPACN-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide
SMILESC/C(=N\NC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)c1ccc(O)cc1O
InChIInChI=1S/C23H18N4O4/c1-14(17-12-11-16(28)13-20(17)29)24-25-22(30)21-18-9-5-6-10-19(18)23(31)27(26-21)15-7-3-2-4-8-15/h2-13,28-29H,1H3,(H,25,30)/b24-14+
InChIKeyDLYMZJXZMUXLJR-ZVHZXABRSA-N
MW414.42 g/mol
LogP2.95
Rot. Bonds4

About N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide

N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide (PubChem CID 135725860) has the molecular formula C23H18N4O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide
PubChem CID135725860
Molecular FormulaC23H18N4O4
Molecular Weight414.42 g/mol
Exact Mass414.13
IUPAC NameN-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide
SMILESC/C(=N\NC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)c1ccc(O)cc1O
InChIInChI=1S/C23H18N4O4/c1-14(17-12-11-16(28)13-20(17)29)24-25-22(30)21-18-9-5-6-10-19(18)23(31)27(26-21)15-7-3-2-4-8-15/h2-13,28-29H,1H3,(H,25,30)/b24-14+
InChIKeyDLYMZJXZMUXLJR-ZVHZXABRSA-N
XLogP2.95
TPSA116.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 135725863
3-ethyl-N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 135749640
3-benzyl-N-[1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 3902222
N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 135811422
N-[1-(2,4-dihydroxyphenyl)ethylideneamino]-2-hydroxybenzamide
CID 708171
N-(2-hydroxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 39949913
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide
CID 135679772
N',N'-dimethyl-4-oxo-3-phenylphthalazine-1-carbohydrazide
CID 9163904
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 135725861
N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 135811409
2-amino-N-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]benzamide
CID 137150949
N'-(4-methylbenzoyl)-4-oxo-3-phenylphthalazine-1-carbohydrazide
CID 2483637

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide?
The IUPAC name of N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide (CID 135725860) is N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide.
What is the SMILES notation for N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide?
The canonical SMILES for N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide is C/C(=N\NC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)c1ccc(O)cc1O.
What is the InChIKey of N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide?
The InChIKey is DLYMZJXZMUXLJR-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H18N4O4/c1-14(17-12-11-16(28)13-20(17)29)24-25-22(30)21-18-9-5-6-10-19(18)23(31)27(26-21)15-7-3-2-4-8-15/h2-13,28-29H,1H3,(H,25,30)/b24-14+.
What are the key properties of N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide?
N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide has a molecular weight of 414.42 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide is sourced from PubChem (CID 135725860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).