[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate

C32H45ClN2O3 — CID 75610373

IUPAC[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NN=Cc1ccc(OC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C32H45ClN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31(36)35-34-26-27-21-23-30(24-22-27)38-32(37)28-18-17-19-29(33)25-28/h17-19,21-26H,2-16,20H2,1H3,(H,35,36)
InChIKeyKIRZANCLOAZMCB-UHFFFAOYSA-N
MW541.18 g/mol
LogP9.27
Rot. Bonds20

About [4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate

[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate (PubChem CID 75610373) has the molecular formula C32H45ClN2O3 and a molecular weight of 541.18 g/mol. Its IUPAC name is [4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate
PubChem CID75610373
Molecular FormulaC32H45ClN2O3
Molecular Weight541.18 g/mol
Exact Mass540.31
IUPAC Name[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NN=Cc1ccc(OC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C32H45ClN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31(36)35-34-26-27-21-23-30(24-22-27)38-32(37)28-18-17-19-29(33)25-28/h17-19,21-26H,2-16,20H2,1H3,(H,35,36)
InChIKeyKIRZANCLOAZMCB-UHFFFAOYSA-N
XLogP9.27
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.18
LogP ≤ 59.27
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-(hexadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate
CID 51061076
[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
CID 75609936
[4-[(dodecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3458071
[4-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 75609861
[4-[(Z)-(octadecanoylhydrazinylidene)methyl]phenyl] benzoate
CID 98298326
[4-[(heptanoylhydrazinylidene)methyl]phenyl] benzoate
CID 3690699
[4-[(Z)-(hexadecanoylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 98298432
[4-[(Z)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 6257193
N-[(3-chlorophenyl)methylideneamino]hexadecanamide
CID 75087758
N-[(E)-(3-chlorophenyl)methylideneamino]octadecanamide
CID 45054960
[4-[(Z)-(hexadecanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 98296299
[4-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 6380374

Frequently Asked Questions

What is the IUPAC name of [4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate?
The IUPAC name of [4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate (CID 75610373) is [4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate.
What is the SMILES notation for [4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate?
The canonical SMILES for [4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate is CCCCCCCCCCCCCCCCCC(=O)NN=Cc1ccc(OC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of [4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate?
The InChIKey is KIRZANCLOAZMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45ClN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31(36)35-34-26-27-21-23-30(24-22-27)38-32(37)28-18-17-19-29(33)25-28/h17-19,21-26H,2-16,20H2,1H3,(H,35,36).
What are the key properties of [4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate?
[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate has a molecular weight of 541.18 g/mol, XLogP of 9.27, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate is sourced from PubChem (CID 75610373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).