[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate

C28H36ClN3O5 — CID 3859539

IUPAC[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
SMILESCCCCCCCCCC(=O)NCC(=O)NN=Cc1ccc(OC(=O)c2ccc(Cl)cc2)c(OCC)c1
InChIInChI=1S/C28H36ClN3O5/c1-3-5-6-7-8-9-10-11-26(33)30-20-27(34)32-31-19-21-12-17-24(25(18-21)36-4-2)37-28(35)22-13-15-23(29)16-14-22/h12-19H,3-11,20H2,1-2H3,(H,30,33)(H,32,34)
InChIKeyGBEWKNSFCWUNOF-UHFFFAOYSA-N
MW530.07 g/mol
LogP5.66
Rot. Bonds16

About [4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate

[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate (PubChem CID 3859539) has the molecular formula C28H36ClN3O5 and a molecular weight of 530.07 g/mol. Its IUPAC name is [4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
PubChem CID3859539
Molecular FormulaC28H36ClN3O5
Molecular Weight530.07 g/mol
Exact Mass529.23
IUPAC Name[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
SMILESCCCCCCCCCC(=O)NCC(=O)NN=Cc1ccc(OC(=O)c2ccc(Cl)cc2)c(OCC)c1
InChIInChI=1S/C28H36ClN3O5/c1-3-5-6-7-8-9-10-11-26(33)30-20-27(34)32-31-19-21-12-17-24(25(18-21)36-4-2)37-28(35)22-13-15-23(29)16-14-22/h12-19H,3-11,20H2,1-2H3,(H,30,33)(H,32,34)
InChIKeyGBEWKNSFCWUNOF-UHFFFAOYSA-N
XLogP5.66
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.07
LogP ≤ 55.66
H-Bond Donors ≤ 52
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

[2-ethoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3667299
N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]decanamide
CID 3688107
[4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate
CID 6091927
[2-ethoxy-4-[(octadecanoylhydrazinylidene)methyl]phenyl] benzoate
CID 5020169
[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4056292
[2-methoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 3824209
[4-[(Z)-[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6020193
[2-ethoxy-4-[(tetradecanoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 3857026
[4-[(decanoylhydrazinylidene)methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 4140839
[2-ethoxy-4-[(nonanoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 3740407
N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]decanamide
CID 5225840
[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 3735265

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate?
The IUPAC name of [4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate (CID 3859539) is [4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate?
The canonical SMILES for [4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate is CCCCCCCCCC(=O)NCC(=O)NN=Cc1ccc(OC(=O)c2ccc(Cl)cc2)c(OCC)c1.
What is the InChIKey of [4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate?
The InChIKey is GBEWKNSFCWUNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O5/c1-3-5-6-7-8-9-10-11-26(33)30-20-27(34)32-31-19-21-12-17-24(25(18-21)36-4-2)37-28(35)22-13-15-23(29)16-14-22/h12-19H,3-11,20H2,1-2H3,(H,30,33)(H,32,34).
What are the key properties of [4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate?
[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate has a molecular weight of 530.07 g/mol, XLogP of 5.66, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate is sourced from PubChem (CID 3859539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).