[2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate

C24H21N3O4 — CID 4061635

IUPAC[2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
SMILESCc1ccc(NC(=O)C(=O)NN=Cc2ccccc2OC(=O)c2ccccc2C)cc1
InChIInChI=1S/C24H21N3O4/c1-16-11-13-19(14-12-16)26-22(28)23(29)27-25-15-18-8-4-6-10-21(18)31-24(30)20-9-5-3-7-17(20)2/h3-15H,1-2H3,(H,26,28)(H,27,29)
InChIKeyZVXMTVZJXREMOQ-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.61
Rot. Bonds5

About [2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate

[2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate (PubChem CID 4061635) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is [2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
PubChem CID4061635
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name[2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
SMILESCc1ccc(NC(=O)C(=O)NN=Cc2ccccc2OC(=O)c2ccccc2C)cc1
InChIInChI=1S/C24H21N3O4/c1-16-11-13-19(14-12-16)26-22(28)23(29)27-25-15-18-8-4-6-10-21(18)31-24(30)20-9-5-3-7-17(20)2/h3-15H,1-2H3,(H,26,28)(H,27,29)
InChIKeyZVXMTVZJXREMOQ-UHFFFAOYSA-N
XLogP3.61
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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-[(E)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 19661185
[2-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 19660644
[4-bromo-2-[(E)-[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 45055123
N'-[(Z)-[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126157864
[2-[(Z)-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6290283
N'-[(Z)-[2-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126159508
N'-[(E)-(2-bromophenyl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 45054503
[4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 51060758
N-(4-ethylphenyl)-N'-[(Z)-(2-propoxyphenyl)methylideneamino]oxamide
CID 8988796
N-(4-bromophenyl)-N'-[(2-methylphenyl)methylideneamino]oxamide
CID 3672050
[4-[(E)-[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 19660324
[2-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 4097236

Frequently Asked Questions

What is the IUPAC name of [2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
The IUPAC name of [2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate (CID 4061635) is [2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate.
What is the SMILES notation for [2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
The canonical SMILES for [2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate is Cc1ccc(NC(=O)C(=O)NN=Cc2ccccc2OC(=O)c2ccccc2C)cc1.
What is the InChIKey of [2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
The InChIKey is ZVXMTVZJXREMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-16-11-13-19(14-12-16)26-22(28)23(29)27-25-15-18-8-4-6-10-21(18)31-24(30)20-9-5-3-7-17(20)2/h3-15H,1-2H3,(H,26,28)(H,27,29).
What are the key properties of [2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
[2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate has a molecular weight of 415.45 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate is sourced from PubChem (CID 4061635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).