[4-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

C26H25ClN2O4 — CID 5214777

IUPAC[4-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCCCCc1ccc(OCC(=O)NN=Cc2ccc(OC(=O)c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C26H25ClN2O4/c1-2-3-4-19-5-13-23(14-6-19)32-18-25(30)29-28-17-20-7-15-24(16-8-20)33-26(31)21-9-11-22(27)12-10-21/h5-17H,2-4,18H2,1H3,(H,29,30)
InChIKeyDWLKKRUICKPIAD-UHFFFAOYSA-N
MW464.95 g/mol
LogP5.43
Rot. Bonds10

About [4-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

[4-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 5214777) has the molecular formula C26H25ClN2O4 and a molecular weight of 464.95 g/mol. Its IUPAC name is [4-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID5214777
Molecular FormulaC26H25ClN2O4
Molecular Weight464.95 g/mol
Exact Mass464.15
IUPAC Name[4-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCCCCc1ccc(OCC(=O)NN=Cc2ccc(OC(=O)c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C26H25ClN2O4/c1-2-3-4-19-5-13-23(14-6-19)32-18-25(30)29-28-17-20-7-15-24(16-8-20)33-26(31)21-9-11-22(27)12-10-21/h5-17H,2-4,18H2,1H3,(H,29,30)
InChIKeyDWLKKRUICKPIAD-UHFFFAOYSA-N
XLogP5.43
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.95
LogP ≤ 55.43
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

[4-[[[2-(4-propylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3412337
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 5190065
[4-bromo-2-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3439612
[4-[(dodecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3458071
[4-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 75609861
[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 6241654
[4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate
CID 6058007
N-[(E)-benzylideneamino]-2-(4-butylphenoxy)acetamide
CID 6876624
2-(4-chlorophenoxy)-N-[(E)-(4-hexoxyphenyl)methylideneamino]acetamide
CID 19190680
[4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6114136
[4-[(Z)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6242420
2-(4-butylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 45055047

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 5214777) is [4-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is CCCCc1ccc(OCC(=O)NN=Cc2ccc(OC(=O)c3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of [4-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is DWLKKRUICKPIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O4/c1-2-3-4-19-5-13-23(14-6-19)32-18-25(30)29-28-17-20-7-15-24(16-8-20)33-26(31)21-9-11-22(27)12-10-21/h5-17H,2-4,18H2,1H3,(H,29,30).
What are the key properties of [4-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[4-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 464.95 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 5214777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).