ethyl 2-[2-[(Z)-[[2-(2,4,6-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate

C19H17Cl3N2O5 — CID 5440418

IUPACethyl 2-[2-[(Z)-[[2-(2,4,6-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1/C=N\NC(=O)COc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl3N2O5/c1-2-27-18(26)11-28-16-6-4-3-5-12(16)9-23-24-17(25)10-29-19-14(21)7-13(20)8-15(19)22/h3-9H,2,10-11H2,1H3,(H,24,25)/b23-9-
InChIKeyJVMDOBVTKHRTMP-AQHIEDMUSA-N
MW459.71 g/mol
LogP4.12
Rot. Bonds9

About ethyl 2-[2-[(Z)-[[2-(2,4,6-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate

ethyl 2-[2-[(Z)-[[2-(2,4,6-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 5440418) has the molecular formula C19H17Cl3N2O5 and a molecular weight of 459.71 g/mol. Its IUPAC name is ethyl 2-[2-[(Z)-[[2-(2,4,6-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(Z)-[[2-(2,4,6-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID5440418
Molecular FormulaC19H17Cl3N2O5
Molecular Weight459.71 g/mol
Exact Mass458.02
IUPAC Nameethyl 2-[2-[(Z)-[[2-(2,4,6-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1/C=N\NC(=O)COc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl3N2O5/c1-2-27-18(26)11-28-16-6-4-3-5-12(16)9-23-24-17(25)10-29-19-14(21)7-13(20)8-15(19)22/h3-9H,2,10-11H2,1H3,(H,24,25)/b23-9-
InChIKeyJVMDOBVTKHRTMP-AQHIEDMUSA-N
XLogP4.12
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.71
LogP ≤ 54.12
H-Bond Donors ≤ 51
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'}

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Related Compounds

ethyl 2-[2-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3510174
ethyl 2-[2-[[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 1034871
2-(4-bromo-2-chlorophenoxy)-N-[(2-ethoxyphenyl)methylideneamino]acetamide
CID 4631727
N-[(Z)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 135884091
2-[2-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 1104421
N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 1104437
N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 42991594
2-(2,4-dichlorophenoxy)-N-[(E)-[2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 110339607
2-(2-methoxyphenoxy)-N-[(E)-(2-propoxyphenyl)methylideneamino]acetamide
CID 6872121
N-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide
CID 2265655
2-(3,4-dimethylphenoxy)-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 9316184
N-[(Z)-(2-methoxyphenyl)methylideneamino]-2-(2,4,6-trimethylphenoxy)acetamide
CID 5407844

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(Z)-[[2-(2,4,6-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-[(Z)-[[2-(2,4,6-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate (CID 5440418) is ethyl 2-[2-[(Z)-[[2-(2,4,6-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[(Z)-[[2-(2,4,6-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[(Z)-[[2-(2,4,6-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1ccccc1/C=N\NC(=O)COc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of ethyl 2-[2-[(Z)-[[2-(2,4,6-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is JVMDOBVTKHRTMP-AQHIEDMUSA-N. The full InChI is InChI=1S/C19H17Cl3N2O5/c1-2-27-18(26)11-28-16-6-4-3-5-12(16)9-23-24-17(25)10-29-19-14(21)7-13(20)8-15(19)22/h3-9H,2,10-11H2,1H3,(H,24,25)/b23-9-.
What are the key properties of ethyl 2-[2-[(Z)-[[2-(2,4,6-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
ethyl 2-[2-[(Z)-[[2-(2,4,6-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 459.71 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(Z)-[[2-(2,4,6-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 5440418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).