3-benzyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide

C24H20N4O4 — CID 135675563

IUPAC3-benzyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c1O
InChIInChI=1S/C24H20N4O4/c1-32-20-13-7-10-17(22(20)29)14-25-26-23(30)21-18-11-5-6-12-19(18)24(31)28(27-21)15-16-8-3-2-4-9-16/h2-14,29H,15H2,1H3,(H,26,30)/b25-14+
InChIKeyYHQXFDBWDZRHAN-AFUMVMLFSA-N
MW428.45 g/mol
LogP2.92
Rot. Bonds6

About 3-benzyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide

3-benzyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide (PubChem CID 135675563) has the molecular formula C24H20N4O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is 3-benzyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide
PubChem CID135675563
Molecular FormulaC24H20N4O4
Molecular Weight428.45 g/mol
Exact Mass428.15
IUPAC Name3-benzyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c1O
InChIInChI=1S/C24H20N4O4/c1-32-20-13-7-10-17(22(20)29)14-25-26-23(30)21-18-11-5-6-12-19(18)24(31)28(27-21)15-16-8-3-2-4-9-16/h2-14,29H,15H2,1H3,(H,26,30)/b25-14+
InChIKeyYHQXFDBWDZRHAN-AFUMVMLFSA-N
XLogP2.92
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.92
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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Related Compounds

3-benzyl-4-oxo-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]phthalazine-1-carboxamide
CID 6906870
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 135673629
3-benzyl-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-4-oxophthalazine-1-carboxamide
CID 4848660
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 135811423
3-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]-4-oxophthalazine-1-carboxamide
CID 6905426
3-benzyl-4-oxo-N-[(Z)-[(2R)-2-phenylpropylidene]amino]phthalazine-1-carboxamide
CID 9175097
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 6218632
methyl 2-[(Z)-[(4-oxo-3-propylphthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate
CID 9231320
3-benzyl-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide
CID 41261547
2-hydroxy-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 136706071
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide
CID 136697524
3-methyl-4-oxo-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]phthalazine-1-carboxamide
CID 42993119

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide (CID 135675563) is 3-benzyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide is COc1cccc(/C=N/NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c1O.
What is the InChIKey of 3-benzyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide?
The InChIKey is YHQXFDBWDZRHAN-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H20N4O4/c1-32-20-13-7-10-17(22(20)29)14-25-26-23(30)21-18-11-5-6-12-19(18)24(31)28(27-21)15-16-8-3-2-4-9-16/h2-14,29H,15H2,1H3,(H,26,30)/b25-14+.
What are the key properties of 3-benzyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide?
3-benzyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide has a molecular weight of 428.45 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 135675563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).