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

C24H21N3O5 — CID 19660644

IUPAC[2-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccccc2/C=N/NC(=O)C(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C24H21N3O5/c1-16-7-11-19(12-8-16)26-22(28)23(29)27-25-15-18-5-3-4-6-21(18)32-24(30)17-9-13-20(31-2)14-10-17/h3-15H,1-2H3,(H,26,28)(H,27,29)/b25-15+
InChIKeyRUIUVKLHDSGMMA-MFKUBSTISA-N
MW431.45 g/mol
LogP3.31
Rot. Bonds6

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

[2-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 19660644) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is [2-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
PubChem CID19660644
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name[2-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccccc2/C=N/NC(=O)C(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C24H21N3O5/c1-16-7-11-19(12-8-16)26-22(28)23(29)27-25-15-18-5-3-4-6-21(18)32-24(30)17-9-13-20(31-2)14-10-17/h3-15H,1-2H3,(H,26,28)(H,27,29)/b25-15+
InChIKeyRUIUVKLHDSGMMA-MFKUBSTISA-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

[2-[(E)-[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 19658427
[1-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 3684218
[3-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 5223092
[2-[(Z)-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6290283
[2-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-4-bromophenyl] 4-methoxybenzoate
CID 3265252
[2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 4061635
[2-[[[3-[2-[[2-(4-methoxybenzoyl)oxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4604297
[4-bromo-2-[(E)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 51060127
[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51060821
[2-[(Z)-[[9-[(2Z)-2-[[2-(4-methoxybenzoyl)oxyphenyl]methylidene]hydrazinyl]-9-oxononanoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6019219
[4-[(Z)-[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6300034
[2-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 4097236

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [2-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 19660644) is [2-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [2-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [2-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccccc2/C=N/NC(=O)C(=O)Nc2ccc(C)cc2)cc1.
What is the InChIKey of [2-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The InChIKey is RUIUVKLHDSGMMA-MFKUBSTISA-N. The full InChI is InChI=1S/C24H21N3O5/c1-16-7-11-19(12-8-16)26-22(28)23(29)27-25-15-18-5-3-4-6-21(18)32-24(30)17-9-13-20(31-2)14-10-17/h3-15H,1-2H3,(H,26,28)(H,27,29)/b25-15+.
What are the key properties of [2-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
[2-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate 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 [2-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 19660644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).