4-[(2E)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylphthalazin-1-one

C21H16N4O3 — CID 135513968

IUPAC4-[(2E)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylphthalazin-1-one
SMILESO=c1c2ccccc2c(N/N=C/c2ccc(O)c(O)c2)nn1-c1ccccc1
InChIInChI=1S/C21H16N4O3/c26-18-11-10-14(12-19(18)27)13-22-23-20-16-8-4-5-9-17(16)21(28)25(24-20)15-6-2-1-3-7-15/h1-13,26-27H,(H,23,24)/b22-13+
InChIKeyWIKNEDCUOUBAOY-LPYMAVHISA-N
MW372.38 g/mol
LogP3.24
Rot. Bonds4

About 4-[(2E)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylphthalazin-1-one

4-[(2E)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylphthalazin-1-one (PubChem CID 135513968) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is 4-[(2E)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylphthalazin-1-one.

Molecular Properties

Compound Name4-[(2E)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylphthalazin-1-one
PubChem CID135513968
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name4-[(2E)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylphthalazin-1-one
SMILESO=c1c2ccccc2c(N/N=C/c2ccc(O)c(O)c2)nn1-c1ccccc1
InChIInChI=1S/C21H16N4O3/c26-18-11-10-14(12-19(18)27)13-22-23-20-16-8-4-5-9-17(16)21(28)25(24-20)15-6-2-1-3-7-15/h1-13,26-27H,(H,23,24)/b22-13+
InChIKeyWIKNEDCUOUBAOY-LPYMAVHISA-N
XLogP3.24
TPSA99.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

4-chloro-5-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 136787504
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 135811255
5-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 135749570
4-(tert-butylamino)-2-phenylphthalazin-1-one
CID 102110654
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 135725861
N-(2-hydroxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 39949913
3-[(E)-[[4-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]phthalazin-1-yl]hydrazinylidene]methyl]phenol
CID 92856506
4-chloro-5-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 136732809
2,3-dimethoxy-5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 72636247
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methyl-4-oxoquinazolin-3-yl)oxyacetamide
CID 136808328
2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-3-phenylquinazolin-4-one
CID 3640022
4-tert-butyl-2-phenylphthalazin-1-one
CID 134094588

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylphthalazin-1-one?
The IUPAC name of 4-[(2E)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylphthalazin-1-one (CID 135513968) is 4-[(2E)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylphthalazin-1-one.
What is the SMILES notation for 4-[(2E)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylphthalazin-1-one?
The canonical SMILES for 4-[(2E)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylphthalazin-1-one is O=c1c2ccccc2c(N/N=C/c2ccc(O)c(O)c2)nn1-c1ccccc1.
What is the InChIKey of 4-[(2E)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylphthalazin-1-one?
The InChIKey is WIKNEDCUOUBAOY-LPYMAVHISA-N. The full InChI is InChI=1S/C21H16N4O3/c26-18-11-10-14(12-19(18)27)13-22-23-20-16-8-4-5-9-17(16)21(28)25(24-20)15-6-2-1-3-7-15/h1-13,26-27H,(H,23,24)/b22-13+.
What are the key properties of 4-[(2E)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylphthalazin-1-one?
4-[(2E)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylphthalazin-1-one has a molecular weight of 372.38 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylphthalazin-1-one is sourced from PubChem (CID 135513968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).