[2,6-dimethoxy-4-[(E)-[(4-phenylbenzoyl)hydrazinylidene]methyl]phenyl] acetate

C24H22N2O5 — CID 39818764

IUPAC[2,6-dimethoxy-4-[(E)-[(4-phenylbenzoyl)hydrazinylidene]methyl]phenyl] acetate
SMILESCOc1cc(/C=N/NC(=O)c2ccc(-c3ccccc3)cc2)cc(OC)c1OC(C)=O
InChIInChI=1S/C24H22N2O5/c1-16(27)31-23-21(29-2)13-17(14-22(23)30-3)15-25-26-24(28)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-15H,1-3H3,(H,26,28)/b25-15+
InChIKeyOHGSTQMHTIIPBY-MFKUBSTISA-N
MW418.45 g/mol
LogP4.06
Rot. Bonds7

About [2,6-dimethoxy-4-[(E)-[(4-phenylbenzoyl)hydrazinylidene]methyl]phenyl] acetate

[2,6-dimethoxy-4-[(E)-[(4-phenylbenzoyl)hydrazinylidene]methyl]phenyl] acetate (PubChem CID 39818764) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is [2,6-dimethoxy-4-[(E)-[(4-phenylbenzoyl)hydrazinylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2,6-dimethoxy-4-[(E)-[(4-phenylbenzoyl)hydrazinylidene]methyl]phenyl] acetate
PubChem CID39818764
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name[2,6-dimethoxy-4-[(E)-[(4-phenylbenzoyl)hydrazinylidene]methyl]phenyl] acetate
SMILESCOc1cc(/C=N/NC(=O)c2ccc(-c3ccccc3)cc2)cc(OC)c1OC(C)=O
InChIInChI=1S/C24H22N2O5/c1-16(27)31-23-21(29-2)13-17(14-22(23)30-3)15-25-26-24(28)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-15H,1-3H3,(H,26,28)/b25-15+
InChIKeyOHGSTQMHTIIPBY-MFKUBSTISA-N
XLogP4.06
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[[(4-phenylbenzoyl)hydrazinylidene]methyl]phenyl] acetate
CID 1008575
[2,6-dimethoxy-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] acetate
CID 5402661
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenylbenzamide
CID 5064739
4-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 769086
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 900213
4-phenyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 3501852
[2,6-dimethoxy-4-[(Z)-[[2-(2-methoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] acetate
CID 7933428
[4-[(E)-[[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 6891417
N-[(E)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]benzamide
CID 110507170
[2-bromo-6-methoxy-4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 6872513
[4-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 6323018
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-methylbenzamide
CID 4613263

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethoxy-4-[(E)-[(4-phenylbenzoyl)hydrazinylidene]methyl]phenyl] acetate?
The IUPAC name of [2,6-dimethoxy-4-[(E)-[(4-phenylbenzoyl)hydrazinylidene]methyl]phenyl] acetate (CID 39818764) is [2,6-dimethoxy-4-[(E)-[(4-phenylbenzoyl)hydrazinylidene]methyl]phenyl] acetate.
What is the SMILES notation for [2,6-dimethoxy-4-[(E)-[(4-phenylbenzoyl)hydrazinylidene]methyl]phenyl] acetate?
The canonical SMILES for [2,6-dimethoxy-4-[(E)-[(4-phenylbenzoyl)hydrazinylidene]methyl]phenyl] acetate is COc1cc(/C=N/NC(=O)c2ccc(-c3ccccc3)cc2)cc(OC)c1OC(C)=O.
What is the InChIKey of [2,6-dimethoxy-4-[(E)-[(4-phenylbenzoyl)hydrazinylidene]methyl]phenyl] acetate?
The InChIKey is OHGSTQMHTIIPBY-MFKUBSTISA-N. The full InChI is InChI=1S/C24H22N2O5/c1-16(27)31-23-21(29-2)13-17(14-22(23)30-3)15-25-26-24(28)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-15H,1-3H3,(H,26,28)/b25-15+.
What are the key properties of [2,6-dimethoxy-4-[(E)-[(4-phenylbenzoyl)hydrazinylidene]methyl]phenyl] acetate?
[2,6-dimethoxy-4-[(E)-[(4-phenylbenzoyl)hydrazinylidene]methyl]phenyl] acetate has a molecular weight of 418.45 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethoxy-4-[(E)-[(4-phenylbenzoyl)hydrazinylidene]methyl]phenyl] acetate is sourced from PubChem (CID 39818764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).