N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

C17H14N4O4 — CID 135594504

IUPACN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2n[nH]c(=O)c3ccccc23)ccc1O
InChIInChI=1S/C17H14N4O4/c1-25-14-8-10(6-7-13(14)22)9-18-20-17(24)15-11-4-2-3-5-12(11)16(23)21-19-15/h2-9,22H,1H3,(H,20,24)(H,21,23)/b18-9+
InChIKeyXSQPQRFMWGSBPU-GIJQJNRQSA-N
MW338.32 g/mol
LogP1.40
Rot. Bonds4

About N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 135594504) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID135594504
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2n[nH]c(=O)c3ccccc23)ccc1O
InChIInChI=1S/C17H14N4O4/c1-25-14-8-10(6-7-13(14)22)9-18-20-17(24)15-11-4-2-3-5-12(11)16(23)21-19-15/h2-9,22H,1H3,(H,20,24)(H,21,23)/b18-9+
InChIKeyXSQPQRFMWGSBPU-GIJQJNRQSA-N
XLogP1.40
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.40
H-Bond Donors ≤ 53
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'}

Analyze N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177119
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-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177076
N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176981
N-[(Z)-(4-anilinophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7530707
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 136661272
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-oxo-1H-pyridazine-3-carboxamide
CID 135521451
3-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-8-N-methyl-4-oxo-1H-imidazo[5,1-c][1,2,4]triazine-3,8-dicarboxamide
CID 135637234
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 136791885
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]naphthalene-1-carboxamide
CID 2828053

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (CID 135594504) is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is COc1cc(/C=N/NC(=O)c2n[nH]c(=O)c3ccccc23)ccc1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is XSQPQRFMWGSBPU-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-25-14-8-10(6-7-13(14)22)9-18-20-17(24)15-11-4-2-3-5-12(11)16(23)21-19-15/h2-9,22H,1H3,(H,20,24)(H,21,23)/b18-9+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 338.32 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 135594504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).