[3-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate

C24H21N3O5 — CID 5223092

IUPAC[3-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCOc1ccc(NC(=O)C(=O)NN=Cc2cccc(OC(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C24H21N3O5/c1-16-6-8-18(9-7-16)24(30)32-21-5-3-4-17(14-21)15-25-27-23(29)22(28)26-19-10-12-20(31-2)13-11-19/h3-15H,1-2H3,(H,26,28)(H,27,29)
InChIKeyPKSZVDZNOXIDCW-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.31
Rot. Bonds6

About [3-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate

[3-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (PubChem CID 5223092) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is [3-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[3-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
PubChem CID5223092
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name[3-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCOc1ccc(NC(=O)C(=O)NN=Cc2cccc(OC(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C24H21N3O5/c1-16-6-8-18(9-7-16)24(30)32-21-5-3-4-17(14-21)15-25-27-23(29)22(28)26-19-10-12-20(31-2)13-11-19/h3-15H,1-2H3,(H,26,28)(H,27,29)
InChIKeyPKSZVDZNOXIDCW-UHFFFAOYSA-N
XLogP3.31
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[3-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51061435
[3-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5190815
[3-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 1001770
[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51060821
N'-[(Z)-[3-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126160371
[2-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 19660644
[3-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 19659836
[3-[(E)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51061566
N'-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 9179776
[3-[(carbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
CID 958120
[4-[(Z)-[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6300034
[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6002745

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [3-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (CID 5223092) is [3-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [3-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [3-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate is COc1ccc(NC(=O)C(=O)NN=Cc2cccc(OC(=O)c3ccc(C)cc3)c2)cc1.
What is the InChIKey of [3-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The InChIKey is PKSZVDZNOXIDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-16-6-8-18(9-7-16)24(30)32-21-5-3-4-17(14-21)15-25-27-23(29)22(28)26-19-10-12-20(31-2)13-11-19/h3-15H,1-2H3,(H,26,28)(H,27,29).
What are the key properties of [3-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
[3-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate has a molecular weight of 431.45 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 5223092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).