[4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate

C25H21Cl3N2O5 — CID 4636100

IUPAC[4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
SMILESCOc1cc(C=NNC(=O)CCCOc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C25H21Cl3N2O5/c1-33-23-13-16(8-10-22(23)35-25(32)18-5-2-3-6-19(18)27)15-29-30-24(31)7-4-12-34-21-11-9-17(26)14-20(21)28/h2-3,5-6,8-11,13-15H,4,7,12H2,1H3,(H,30,31)
InChIKeyRWBYAWAQWXRPLQ-UHFFFAOYSA-N
MW535.81 g/mol
LogP6.18
Rot. Bonds10

About [4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate

[4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate (PubChem CID 4636100) has the molecular formula C25H21Cl3N2O5 and a molecular weight of 535.81 g/mol. Its IUPAC name is [4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
PubChem CID4636100
Molecular FormulaC25H21Cl3N2O5
Molecular Weight535.81 g/mol
Exact Mass534.05
IUPAC Name[4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
SMILESCOc1cc(C=NNC(=O)CCCOc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C25H21Cl3N2O5/c1-33-23-13-16(8-10-22(23)35-25(32)18-5-2-3-6-19(18)27)15-29-30-24(31)7-4-12-34-21-11-9-17(26)14-20(21)28/h2-3,5-6,8-11,13-15H,4,7,12H2,1H3,(H,30,31)
InChIKeyRWBYAWAQWXRPLQ-UHFFFAOYSA-N
XLogP6.18
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.81
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
CID 4636101
[4-[(Z)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 6177687
[4-[(dodecanoylhydrazinylidene)methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 4192649
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(2,4-dichlorophenoxy)butanamide
CID 135609327
[4-[[(2-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 4290172
[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 4680151
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 6303373
[4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 4292329
[4-[(E)-[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]phenyl] benzoate
CID 44791031
[4-[[[4-[2-[[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 4110059
[4-[(decanoylhydrazinylidene)methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 4140839
[4-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 3110293

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate?
The IUPAC name of [4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate (CID 4636100) is [4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate is COc1cc(C=NNC(=O)CCCOc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccccc1Cl.
What is the InChIKey of [4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate?
The InChIKey is RWBYAWAQWXRPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl3N2O5/c1-33-23-13-16(8-10-22(23)35-25(32)18-5-2-3-6-19(18)27)15-29-30-24(31)7-4-12-34-21-11-9-17(26)14-20(21)28/h2-3,5-6,8-11,13-15H,4,7,12H2,1H3,(H,30,31).
What are the key properties of [4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate?
[4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate has a molecular weight of 535.81 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate is sourced from PubChem (CID 4636100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).