[2-ethoxy-4-[(octadecanoylhydrazinylidene)methyl]phenyl] benzoate

C34H50N2O4 — CID 5020169

IUPAC[2-ethoxy-4-[(octadecanoylhydrazinylidene)methyl]phenyl] benzoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NN=Cc1ccc(OC(=O)c2ccccc2)c(OCC)c1
InChIInChI=1S/C34H50N2O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-33(37)36-35-28-29-25-26-31(32(27-29)39-4-2)40-34(38)30-22-19-18-20-23-30/h18-20,22-23,25-28H,3-17,21,24H2,1-2H3,(H,36,37)
InChIKeyROPKIXCJYHZFGA-UHFFFAOYSA-N
MW550.78 g/mol
LogP9.02
Rot. Bonds22

About [2-ethoxy-4-[(octadecanoylhydrazinylidene)methyl]phenyl] benzoate

[2-ethoxy-4-[(octadecanoylhydrazinylidene)methyl]phenyl] benzoate (PubChem CID 5020169) has the molecular formula C34H50N2O4 and a molecular weight of 550.78 g/mol. Its IUPAC name is [2-ethoxy-4-[(octadecanoylhydrazinylidene)methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[(octadecanoylhydrazinylidene)methyl]phenyl] benzoate
PubChem CID5020169
Molecular FormulaC34H50N2O4
Molecular Weight550.78 g/mol
Exact Mass550.38
IUPAC Name[2-ethoxy-4-[(octadecanoylhydrazinylidene)methyl]phenyl] benzoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NN=Cc1ccc(OC(=O)c2ccccc2)c(OCC)c1
InChIInChI=1S/C34H50N2O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-33(37)36-35-28-29-25-26-31(32(27-29)39-4-2)40-34(38)30-22-19-18-20-23-30/h18-20,22-23,25-28H,3-17,21,24H2,1-2H3,(H,36,37)
InChIKeyROPKIXCJYHZFGA-UHFFFAOYSA-N
XLogP9.02
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.78
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 3859539
[4-[(Z)-(dodecanoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6000217
[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
[4-[(Z)-(octadecanoylhydrazinylidene)methyl]phenyl] benzoate
CID 98298326
[4-[(heptanoylhydrazinylidene)methyl]phenyl] benzoate
CID 3690699
[2-ethoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4105053
[2-methoxy-4-[(tetradecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
CID 5020419
[4-[(Z)-(dodecanoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 6151199
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]undecanamide
CID 135684070

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(octadecanoylhydrazinylidene)methyl]phenyl] benzoate?
The IUPAC name of [2-ethoxy-4-[(octadecanoylhydrazinylidene)methyl]phenyl] benzoate (CID 5020169) is [2-ethoxy-4-[(octadecanoylhydrazinylidene)methyl]phenyl] benzoate.
What is the SMILES notation for [2-ethoxy-4-[(octadecanoylhydrazinylidene)methyl]phenyl] benzoate?
The canonical SMILES for [2-ethoxy-4-[(octadecanoylhydrazinylidene)methyl]phenyl] benzoate is CCCCCCCCCCCCCCCCCC(=O)NN=Cc1ccc(OC(=O)c2ccccc2)c(OCC)c1.
What is the InChIKey of [2-ethoxy-4-[(octadecanoylhydrazinylidene)methyl]phenyl] benzoate?
The InChIKey is ROPKIXCJYHZFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N2O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-33(37)36-35-28-29-25-26-31(32(27-29)39-4-2)40-34(38)30-22-19-18-20-23-30/h18-20,22-23,25-28H,3-17,21,24H2,1-2H3,(H,36,37).
What are the key properties of [2-ethoxy-4-[(octadecanoylhydrazinylidene)methyl]phenyl] benzoate?
[2-ethoxy-4-[(octadecanoylhydrazinylidene)methyl]phenyl] benzoate has a molecular weight of 550.78 g/mol, XLogP of 9.02, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(octadecanoylhydrazinylidene)methyl]phenyl] benzoate is sourced from PubChem (CID 5020169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).