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

C23H19N3O4 — CID 6185422

IUPAC[4-[(Z)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(/C=N\NC(=O)C(=O)Nc3ccccc3)cc2)c1
InChIInChI=1S/C23H19N3O4/c1-16-6-5-7-18(14-16)23(29)30-20-12-10-17(11-13-20)15-24-26-22(28)21(27)25-19-8-3-2-4-9-19/h2-15H,1H3,(H,25,27)(H,26,28)/b24-15-
InChIKeyUPIBUQXESRTMSP-IWIPYMOSSA-N
MW401.42 g/mol
LogP3.30
Rot. Bonds5

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

[4-[(Z)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate (PubChem CID 6185422) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is [4-[(Z)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-[(Z)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
PubChem CID6185422
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name[4-[(Z)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(/C=N\NC(=O)C(=O)Nc3ccccc3)cc2)c1
InChIInChI=1S/C23H19N3O4/c1-16-6-5-7-18(14-16)23(29)30-20-12-10-17(11-13-20)15-24-26-22(28)21(27)25-19-8-3-2-4-9-19/h2-15H,1H3,(H,25,27)(H,26,28)/b24-15-
InChIKeyUPIBUQXESRTMSP-IWIPYMOSSA-N
XLogP3.30
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.30
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

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[4-[(benzoylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
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[4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
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[4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
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[4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
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[4-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
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N'-(benzylideneamino)-N-(3-methylphenyl)oxamide
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[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
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[4-[(Z)-[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
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[4-[(E)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The IUPAC name of [4-[(Z)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate (CID 6185422) is [4-[(Z)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [4-[(Z)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [4-[(Z)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc(/C=N\NC(=O)C(=O)Nc3ccccc3)cc2)c1.
What is the InChIKey of [4-[(Z)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The InChIKey is UPIBUQXESRTMSP-IWIPYMOSSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-16-6-5-7-18(14-16)23(29)30-20-12-10-17(11-13-20)15-24-26-22(28)21(27)25-19-8-3-2-4-9-19/h2-15H,1H3,(H,25,27)(H,26,28)/b24-15-.
What are the key properties of [4-[(Z)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
[4-[(Z)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate has a molecular weight of 401.42 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 6185422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).