[2-ethoxy-4-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

C26H24ClN3O5 — CID 6872475

IUPAC[2-ethoxy-4-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCCOc1cc(/C=N/NC(=O)c2ccc(NC(=O)CC)cc2)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H24ClN3O5/c1-3-24(31)29-21-12-8-18(9-13-21)25(32)30-28-16-17-5-14-22(23(15-17)34-4-2)35-26(33)19-6-10-20(27)11-7-19/h5-16H,3-4H2,1-2H3,(H,29,31)(H,30,32)/b28-16+
InChIKeyBIAROGKJGQGSJJ-LQKURTRISA-N
MW493.95 g/mol
LogP5.07
Rot. Bonds9

About [2-ethoxy-4-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

[2-ethoxy-4-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 6872475) has the molecular formula C26H24ClN3O5 and a molecular weight of 493.95 g/mol. Its IUPAC name is [2-ethoxy-4-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID6872475
Molecular FormulaC26H24ClN3O5
Molecular Weight493.95 g/mol
Exact Mass493.14
IUPAC Name[2-ethoxy-4-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCCOc1cc(/C=N/NC(=O)c2ccc(NC(=O)CC)cc2)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H24ClN3O5/c1-3-24(31)29-21-12-8-18(9-13-21)25(32)30-28-16-17-5-14-22(23(15-17)34-4-2)35-26(33)19-6-10-20(27)11-7-19/h5-16H,3-4H2,1-2H3,(H,29,31)(H,30,32)/b28-16+
InChIKeyBIAROGKJGQGSJJ-LQKURTRISA-N
XLogP5.07
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.95
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

[4-[(Z)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 124540117
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 3763073
[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 3735265
[4-[(Z)-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 6036795
[4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 124540113
N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126327226
[2-ethoxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5044572
[2-ethoxy-4-[(Z)-[(4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6114040
[2-ethoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4105053
[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 3865239
[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 5218670
N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126327696

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [2-ethoxy-4-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 6872475) is [2-ethoxy-4-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-ethoxy-4-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [2-ethoxy-4-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is CCOc1cc(/C=N/NC(=O)c2ccc(NC(=O)CC)cc2)ccc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-ethoxy-4-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is BIAROGKJGQGSJJ-LQKURTRISA-N. The full InChI is InChI=1S/C26H24ClN3O5/c1-3-24(31)29-21-12-8-18(9-13-21)25(32)30-28-16-17-5-14-22(23(15-17)34-4-2)35-26(33)19-6-10-20(27)11-7-19/h5-16H,3-4H2,1-2H3,(H,29,31)(H,30,32)/b28-16+.
What are the key properties of [2-ethoxy-4-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[2-ethoxy-4-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 493.95 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 6872475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).