methyl 4-[(Z)-(hexadecanoylhydrazinylidene)methyl]benzoate

C25H40N2O3 — CID 98298248

IUPACmethyl 4-[(Z)-(hexadecanoylhydrazinylidene)methyl]benzoate
SMILESCCCCCCCCCCCCCCCC(=O)N/N=C\c1ccc(C(=O)OC)cc1
InChIInChI=1S/C25H40N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(28)27-26-21-22-17-19-23(20-18-22)25(29)30-2/h17-21H,3-16H2,1-2H3,(H,27,28)/b26-21-
InChIKeyUMERVCXKRFGFAO-QLYXXIJNSA-N
MW416.61 g/mol
LogP6.40
Rot. Bonds17

About methyl 4-[(Z)-(hexadecanoylhydrazinylidene)methyl]benzoate

methyl 4-[(Z)-(hexadecanoylhydrazinylidene)methyl]benzoate (PubChem CID 98298248) has the molecular formula C25H40N2O3 and a molecular weight of 416.61 g/mol. Its IUPAC name is methyl 4-[(Z)-(hexadecanoylhydrazinylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-(hexadecanoylhydrazinylidene)methyl]benzoate
PubChem CID98298248
Molecular FormulaC25H40N2O3
Molecular Weight416.61 g/mol
Exact Mass416.30
IUPAC Namemethyl 4-[(Z)-(hexadecanoylhydrazinylidene)methyl]benzoate
SMILESCCCCCCCCCCCCCCCC(=O)N/N=C\c1ccc(C(=O)OC)cc1
InChIInChI=1S/C25H40N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(28)27-26-21-22-17-19-23(20-18-22)25(29)30-2/h17-21H,3-16H2,1-2H3,(H,27,28)/b26-21-
InChIKeyUMERVCXKRFGFAO-QLYXXIJNSA-N
XLogP6.40
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

4-[(octanoylhydrazinylidene)methyl]benzoic acid
CID 171131907
N-[(4-methoxyphenyl)methylideneamino]nonanamide
CID 4175341
N-[(4-ethylphenyl)methylideneamino]heptanamide
CID 4107938
[4-[(Z)-(hexadecanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 98296299
[4-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 75609861
[4-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 6380374
[4-[(dodecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3458071
N-[(E)-(4-methylphenyl)methylideneamino]octanamide
CID 6042307
[4-[(Z)-(octadecanoylhydrazinylidene)methyl]phenyl] benzoate
CID 98298326
[4-[(heptanoylhydrazinylidene)methyl]phenyl] benzoate
CID 3690699
N-[(4-butoxyphenyl)methylideneamino]dodecanamide
CID 3705573
[4-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6382457

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-(hexadecanoylhydrazinylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-(hexadecanoylhydrazinylidene)methyl]benzoate (CID 98298248) is methyl 4-[(Z)-(hexadecanoylhydrazinylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-(hexadecanoylhydrazinylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-(hexadecanoylhydrazinylidene)methyl]benzoate is CCCCCCCCCCCCCCCC(=O)N/N=C\c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(Z)-(hexadecanoylhydrazinylidene)methyl]benzoate?
The InChIKey is UMERVCXKRFGFAO-QLYXXIJNSA-N. The full InChI is InChI=1S/C25H40N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(28)27-26-21-22-17-19-23(20-18-22)25(29)30-2/h17-21H,3-16H2,1-2H3,(H,27,28)/b26-21-.
What are the key properties of methyl 4-[(Z)-(hexadecanoylhydrazinylidene)methyl]benzoate?
methyl 4-[(Z)-(hexadecanoylhydrazinylidene)methyl]benzoate has a molecular weight of 416.61 g/mol, XLogP of 6.40, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-(hexadecanoylhydrazinylidene)methyl]benzoate is sourced from PubChem (CID 98298248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).