[3-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

C23H18Cl2N2O4 — CID 51060284

IUPAC[3-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESCc1cccc(OCC(=O)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3Cl)c2)c1
InChIInChI=1S/C23H18Cl2N2O4/c1-15-4-2-6-18(10-15)30-14-22(28)27-26-13-16-5-3-7-19(11-16)31-23(29)20-9-8-17(24)12-21(20)25/h2-13H,14H2,1H3,(H,27,28)/b26-13+
InChIKeyFGJLGTGBHBPIOI-LGJNPRDNSA-N
MW457.31 g/mol
LogP5.05
Rot. Bonds7

About [3-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

[3-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 51060284) has the molecular formula C23H18Cl2N2O4 and a molecular weight of 457.31 g/mol. Its IUPAC name is [3-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[3-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
PubChem CID51060284
Molecular FormulaC23H18Cl2N2O4
Molecular Weight457.31 g/mol
Exact Mass456.06
IUPAC Name[3-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESCc1cccc(OCC(=O)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3Cl)c2)c1
InChIInChI=1S/C23H18Cl2N2O4/c1-15-4-2-6-18(10-15)30-14-22(28)27-26-13-16-5-3-7-19(11-16)31-23(29)20-9-8-17(24)12-21(20)25/h2-13H,14H2,1H3,(H,27,28)/b26-13+
InChIKeyFGJLGTGBHBPIOI-LGJNPRDNSA-N
XLogP5.05
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.31
LogP ≤ 55.05
H-Bond Donors ≤ 51
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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Related Compounds

[3-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 45054818
[3-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6174146
[4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 5063285
[4-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 6261179
2-(2,4-dichlorophenoxy)-N-[(3-methylphenyl)methylideneamino]acetamide
CID 831066
[3-[(E)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 45054768
[4-[(Z)-[[2-(4-ethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6166956
[3-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3785640
[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 4101805
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4984770
2,4-dichloro-N-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126026470
N-[(Z)-(3-methylphenyl)methylideneamino]-2-phenoxyacetamide
CID 5418273

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [3-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 51060284) is [3-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [3-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [3-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is Cc1cccc(OCC(=O)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3Cl)c2)c1.
What is the InChIKey of [3-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is FGJLGTGBHBPIOI-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H18Cl2N2O4/c1-15-4-2-6-18(10-15)30-14-22(28)27-26-13-16-5-3-7-19(11-16)31-23(29)20-9-8-17(24)12-21(20)25/h2-13H,14H2,1H3,(H,27,28)/b26-13+.
What are the key properties of [3-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
[3-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 457.31 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 51060284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).