[4-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

C21H16ClN3O3 — CID 6153160

IUPAC[4-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESNc1ccc(C(=O)N/N=C\c2ccc(OC(=O)c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C21H16ClN3O3/c22-19-4-2-1-3-18(19)21(27)28-17-11-5-14(6-12-17)13-24-25-20(26)15-7-9-16(23)10-8-15/h1-13H,23H2,(H,25,26)/b24-13-
InChIKeyZGDOMHJLTAZPFC-CFRMEGHHSA-N
MW393.83 g/mol
LogP3.91
Rot. Bonds5

About [4-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

[4-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 6153160) has the molecular formula C21H16ClN3O3 and a molecular weight of 393.83 g/mol. Its IUPAC name is [4-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
PubChem CID6153160
Molecular FormulaC21H16ClN3O3
Molecular Weight393.83 g/mol
Exact Mass393.09
IUPAC Name[4-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESNc1ccc(C(=O)N/N=C\c2ccc(OC(=O)c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C21H16ClN3O3/c22-19-4-2-1-3-18(19)21(27)28-17-11-5-14(6-12-17)13-24-25-20(26)15-7-9-16(23)10-8-15/h1-13H,23H2,(H,25,26)/b24-13-
InChIKeyZGDOMHJLTAZPFC-CFRMEGHHSA-N
XLogP3.91
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [4-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (CID 6153160) is [4-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is Nc1ccc(C(=O)N/N=C\c2ccc(OC(=O)c3ccccc3Cl)cc2)cc1.
What is the InChIKey of [4-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The InChIKey is ZGDOMHJLTAZPFC-CFRMEGHHSA-N. The full InChI is InChI=1S/C21H16ClN3O3/c22-19-4-2-1-3-18(19)21(27)28-17-11-5-14(6-12-17)13-24-25-20(26)15-7-9-16(23)10-8-15/h1-13H,23H2,(H,25,26)/b24-13-.
What are the key properties of [4-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
[4-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 393.83 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 6153160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).