[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate

C25H22Cl2N2O6 — CID 3789851

IUPAC[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
SMILESCCOc1cc(C=NNC(=O)COc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C25H22Cl2N2O6/c1-3-33-23-12-16(4-10-22(23)35-25(31)17-5-8-19(32-2)9-6-17)14-28-29-24(30)15-34-21-11-7-18(26)13-20(21)27/h4-14H,3,15H2,1-2H3,(H,29,30)
InChIKeyOWUKPRMBRTUDCY-UHFFFAOYSA-N
MW517.37 g/mol
LogP5.15
Rot. Bonds10

About [4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate

[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate (PubChem CID 3789851) has the molecular formula C25H22Cl2N2O6 and a molecular weight of 517.37 g/mol. Its IUPAC name is [4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
PubChem CID3789851
Molecular FormulaC25H22Cl2N2O6
Molecular Weight517.37 g/mol
Exact Mass516.09
IUPAC Name[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
SMILESCCOc1cc(C=NNC(=O)COc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C25H22Cl2N2O6/c1-3-33-23-12-16(4-10-22(23)35-25(31)17-5-8-19(32-2)9-6-17)14-28-29-24(30)15-34-21-11-7-18(26)13-20(21)27/h4-14H,3,15H2,1-2H3,(H,29,30)
InChIKeyOWUKPRMBRTUDCY-UHFFFAOYSA-N
XLogP5.15
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.37
LogP ≤ 55.15
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-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6073325
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 3763073
[2-ethoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3628557
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 4600764
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 3286053
[4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 4122506
[2-ethoxy-4-[[[2-(4-ethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4179543
[4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate
CID 6322365
[2-methoxy-4-[(Z)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6301184
[2-ethoxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5044572
[2-methoxy-4-[(E)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 45055235
[2-ethoxy-4-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6115104

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate?
The IUPAC name of [4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate (CID 3789851) is [4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate is CCOc1cc(C=NNC(=O)COc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccc(OC)cc1.
What is the InChIKey of [4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate?
The InChIKey is OWUKPRMBRTUDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O6/c1-3-33-23-12-16(4-10-22(23)35-25(31)17-5-8-19(32-2)9-6-17)14-28-29-24(30)15-34-21-11-7-18(26)13-20(21)27/h4-14H,3,15H2,1-2H3,(H,29,30).
What are the key properties of [4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate?
[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate has a molecular weight of 517.37 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate is sourced from PubChem (CID 3789851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).