[4-[(acetylhydrazinylidene)methyl]phenyl] 4-methylbenzoate

C17H16N2O3 — CID 5115377

IUPAC[4-[(acetylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
SMILESCC(=O)NN=Cc1ccc(OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H16N2O3/c1-12-3-7-15(8-4-12)17(21)22-16-9-5-14(6-10-16)11-18-19-13(2)20/h3-11H,1-2H3,(H,19,20)
InChIKeyIHGIATJNIOGGOI-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.68
Rot. Bonds4

About [4-[(acetylhydrazinylidene)methyl]phenyl] 4-methylbenzoate

[4-[(acetylhydrazinylidene)methyl]phenyl] 4-methylbenzoate (PubChem CID 5115377) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is [4-[(acetylhydrazinylidene)methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[(acetylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
PubChem CID5115377
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name[4-[(acetylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
SMILESCC(=O)NN=Cc1ccc(OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H16N2O3/c1-12-3-7-15(8-4-12)17(21)22-16-9-5-14(6-10-16)11-18-19-13(2)20/h3-11H,1-2H3,(H,19,20)
InChIKeyIHGIATJNIOGGOI-UHFFFAOYSA-N
XLogP2.68
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[4-[(acetylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 4148023
[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 576711
[4-[(Z)-(acetylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
CID 6382908
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 51062016
[4-[(E)-(acetylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
CID 6029290
[4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 4135348
[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6002745
[4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 4091202
[4-[(E)-[[2-(2,4-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 19661026
[4-[[(2-methoxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 3457631
[4-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5334777
[4-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 1202103

Frequently Asked Questions

What is the IUPAC name of [4-[(acetylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[(acetylhydrazinylidene)methyl]phenyl] 4-methylbenzoate (CID 5115377) is [4-[(acetylhydrazinylidene)methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[(acetylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[(acetylhydrazinylidene)methyl]phenyl] 4-methylbenzoate is CC(=O)NN=Cc1ccc(OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-[(acetylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
The InChIKey is IHGIATJNIOGGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-12-3-7-15(8-4-12)17(21)22-16-9-5-14(6-10-16)11-18-19-13(2)20/h3-11H,1-2H3,(H,19,20).
What are the key properties of [4-[(acetylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
[4-[(acetylhydrazinylidene)methyl]phenyl] 4-methylbenzoate has a molecular weight of 296.33 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(acetylhydrazinylidene)methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 5115377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).