[2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

C23H18ClN3O4 — CID 6871629

IUPAC[2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCC(=O)Nc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H18ClN3O4/c1-15(28)26-20-12-8-16(9-13-20)22(29)27-25-14-18-4-2-3-5-21(18)31-23(30)17-6-10-19(24)11-7-17/h2-14H,1H3,(H,26,28)(H,27,29)/b25-14+
InChIKeyCCBDBPCKOBCTER-AFUMVMLFSA-N
MW435.87 g/mol
LogP4.28
Rot. Bonds6

About [2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

[2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 6871629) has the molecular formula C23H18ClN3O4 and a molecular weight of 435.87 g/mol. Its IUPAC name is [2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID6871629
Molecular FormulaC23H18ClN3O4
Molecular Weight435.87 g/mol
Exact Mass435.10
IUPAC Name[2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCC(=O)Nc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H18ClN3O4/c1-15(28)26-20-12-8-16(9-13-20)22(29)27-25-14-18-4-2-3-5-21(18)31-23(30)17-6-10-19(24)11-7-17/h2-14H,1H3,(H,26,28)(H,27,29)/b25-14+
InChIKeyCCBDBPCKOBCTER-AFUMVMLFSA-N
XLogP4.28
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 [2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 6871629) is [2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is CC(=O)Nc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is CCBDBPCKOBCTER-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H18ClN3O4/c1-15(28)26-20-12-8-16(9-13-20)22(29)27-25-14-18-4-2-3-5-21(18)31-23(30)17-6-10-19(24)11-7-17/h2-14H,1H3,(H,26,28)(H,27,29)/b25-14+.
What are the key properties of [2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 435.87 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 6871629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).