[2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-4-methoxyphenyl] acetate

C22H26N2O5 — CID 46501404

IUPAC[2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-4-methoxyphenyl] acetate
SMILESCCCCc1ccc(OCC(=O)N/N=C/c2cc(OC)ccc2OC(C)=O)cc1
InChIInChI=1S/C22H26N2O5/c1-4-5-6-17-7-9-19(10-8-17)28-15-22(26)24-23-14-18-13-20(27-3)11-12-21(18)29-16(2)25/h7-14H,4-6,15H2,1-3H3,(H,24,26)/b23-14+
InChIKeyCYDLRVSBLQVHOX-OEAKJJBVSA-N
MW398.46 g/mol
LogP3.49
Rot. Bonds10

About [2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-4-methoxyphenyl] acetate

[2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-4-methoxyphenyl] acetate (PubChem CID 46501404) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-4-methoxyphenyl] acetate.

Molecular Properties

Compound Name[2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-4-methoxyphenyl] acetate
PubChem CID46501404
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name[2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-4-methoxyphenyl] acetate
SMILESCCCCc1ccc(OCC(=O)N/N=C/c2cc(OC)ccc2OC(C)=O)cc1
InChIInChI=1S/C22H26N2O5/c1-4-5-6-17-7-9-19(10-8-17)28-15-22(26)24-23-14-18-13-20(27-3)11-12-21(18)29-16(2)25/h7-14H,4-6,15H2,1-3H3,(H,24,26)/b23-14+
InChIKeyCYDLRVSBLQVHOX-OEAKJJBVSA-N
XLogP3.49
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.49
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-4-methoxyphenyl] acetate
CID 1243771
N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-pentylphenoxy)acetamide
CID 135781552
[2-[(Z)-[[10-[(2Z)-2-[(2-acetyloxy-5-methoxyphenyl)methylidene]hydrazinyl]-10-oxodecanoyl]hydrazinylidene]methyl]-4-methoxyphenyl] acetate
CID 98310557
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-propylphenoxy)acetamide
CID 135665062
N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-propylphenoxy)acetamide
CID 787794
[2-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate
CID 5410556
N-[(2-hydroxy-4-methoxyphenyl)methylideneamino]-2-(4-propylphenoxy)acetamide
CID 135726599
[4-bromo-2-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3439612
[4-bromo-2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 45055320
2-(4-butylphenoxy)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135606578
N-[(E)-(2-bromo-5-prop-2-enoxyphenyl)methylideneamino]-2-(4-butylphenoxy)acetamide
CID 6874052
N-[(E)-benzylideneamino]-2-(4-butylphenoxy)acetamide
CID 6876624

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-4-methoxyphenyl] acetate?
The IUPAC name of [2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-4-methoxyphenyl] acetate (CID 46501404) is [2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-4-methoxyphenyl] acetate.
What is the SMILES notation for [2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-4-methoxyphenyl] acetate?
The canonical SMILES for [2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-4-methoxyphenyl] acetate is CCCCc1ccc(OCC(=O)N/N=C/c2cc(OC)ccc2OC(C)=O)cc1.
What is the InChIKey of [2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-4-methoxyphenyl] acetate?
The InChIKey is CYDLRVSBLQVHOX-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-4-5-6-17-7-9-19(10-8-17)28-15-22(26)24-23-14-18-13-20(27-3)11-12-21(18)29-16(2)25/h7-14H,4-6,15H2,1-3H3,(H,24,26)/b23-14+.
What are the key properties of [2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-4-methoxyphenyl] acetate?
[2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-4-methoxyphenyl] acetate has a molecular weight of 398.46 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-4-methoxyphenyl] acetate is sourced from PubChem (CID 46501404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).