N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide

C24H20N4O3 — CID 135725863

IUPACN-[(E)-1-(4-hydroxyphenyl)propylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide
SMILESCC/C(=N\NC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)c1ccc(O)cc1
InChIInChI=1S/C24H20N4O3/c1-2-21(16-12-14-18(29)15-13-16)25-26-23(30)22-19-10-6-7-11-20(19)24(31)28(27-22)17-8-4-3-5-9-17/h3-15,29H,2H2,1H3,(H,26,30)/b25-21+
InChIKeyFNARAUCBCAPESI-NJNXFGOHSA-N
MW412.45 g/mol
LogP3.64
Rot. Bonds5

About N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide

N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide (PubChem CID 135725863) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(4-hydroxyphenyl)propylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide
PubChem CID135725863
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC NameN-[(E)-1-(4-hydroxyphenyl)propylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide
SMILESCC/C(=N\NC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)c1ccc(O)cc1
InChIInChI=1S/C24H20N4O3/c1-2-21(16-12-14-18(29)15-13-16)25-26-23(30)22-19-10-6-7-11-20(19)24(31)28(27-22)17-8-4-3-5-9-17/h3-15,29H,2H2,1H3,(H,26,30)/b25-21+
InChIKeyFNARAUCBCAPESI-NJNXFGOHSA-N
XLogP3.64
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide?
The IUPAC name of N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide (CID 135725863) is N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide.
What is the SMILES notation for N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide?
The canonical SMILES for N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide is CC/C(=N\NC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)c1ccc(O)cc1.
What is the InChIKey of N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide?
The InChIKey is FNARAUCBCAPESI-NJNXFGOHSA-N. The full InChI is InChI=1S/C24H20N4O3/c1-2-21(16-12-14-18(29)15-13-16)25-26-23(30)22-19-10-6-7-11-20(19)24(31)28(27-22)17-8-4-3-5-9-17/h3-15,29H,2H2,1H3,(H,26,30)/b25-21+.
What are the key properties of N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide?
N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide has a molecular weight of 412.45 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide is sourced from PubChem (CID 135725863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).