[4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] furan-2-carboxylate

C23H21ClN2O6 — CID 43907026

IUPAC[4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] furan-2-carboxylate
SMILESCCOc1cc(/C=N/NC(=O)COc2ccc(Cl)c(C)c2)ccc1OC(=O)c1ccco1
InChIInChI=1S/C23H21ClN2O6/c1-3-29-21-12-16(6-9-19(21)32-23(28)20-5-4-10-30-20)13-25-26-22(27)14-31-17-7-8-18(24)15(2)11-17/h4-13H,3,14H2,1-2H3,(H,26,27)/b25-13+
InChIKeyLTBZAGACIYXVGN-DHRITJCHSA-N
MW456.88 g/mol
LogP4.39
Rot. Bonds9

About [4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] furan-2-carboxylate

[4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] furan-2-carboxylate (PubChem CID 43907026) has the molecular formula C23H21ClN2O6 and a molecular weight of 456.88 g/mol. Its IUPAC name is [4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] furan-2-carboxylate
PubChem CID43907026
Molecular FormulaC23H21ClN2O6
Molecular Weight456.88 g/mol
Exact Mass456.11
IUPAC Name[4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] furan-2-carboxylate
SMILESCCOc1cc(/C=N/NC(=O)COc2ccc(Cl)c(C)c2)ccc1OC(=O)c1ccco1
InChIInChI=1S/C23H21ClN2O6/c1-3-29-21-12-16(6-9-19(21)32-23(28)20-5-4-10-30-20)13-25-26-22(27)14-31-17-7-8-18(24)15(2)11-17/h4-13H,3,14H2,1-2H3,(H,26,27)/b25-13+
InChIKeyLTBZAGACIYXVGN-DHRITJCHSA-N
XLogP4.39
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.88
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[2-ethoxy-4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 1243915
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 71952291
[4-[(E)-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 25251991
[4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 43907023
[3-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 46502107
2-(4-chloro-3-methylphenoxy)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 39819572
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 4600764
[4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
CID 6894950
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide
CID 135873416
[4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 43907008
[2-ethoxy-4-[[[2-(4-ethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4179543
[2-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 7238005

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] furan-2-carboxylate?
The IUPAC name of [4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] furan-2-carboxylate (CID 43907026) is [4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] furan-2-carboxylate?
The canonical SMILES for [4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] furan-2-carboxylate is CCOc1cc(/C=N/NC(=O)COc2ccc(Cl)c(C)c2)ccc1OC(=O)c1ccco1.
What is the InChIKey of [4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] furan-2-carboxylate?
The InChIKey is LTBZAGACIYXVGN-DHRITJCHSA-N. The full InChI is InChI=1S/C23H21ClN2O6/c1-3-29-21-12-16(6-9-19(21)32-23(28)20-5-4-10-30-20)13-25-26-22(27)14-31-17-7-8-18(24)15(2)11-17/h4-13H,3,14H2,1-2H3,(H,26,27)/b25-13+.
What are the key properties of [4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] furan-2-carboxylate?
[4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] furan-2-carboxylate has a molecular weight of 456.88 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] furan-2-carboxylate is sourced from PubChem (CID 43907026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).