[4-[(E)-(hexadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate

C30H41ClN2O3 — CID 51061076

IUPAC[4-[(E)-(hexadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate
SMILESCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C30H41ClN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-29(34)33-32-24-25-19-21-28(22-20-25)36-30(35)26-16-15-17-27(31)23-26/h15-17,19-24H,2-14,18H2,1H3,(H,33,34)/b32-24+
InChIKeyCNMFWGNVUDKSJT-FEZSWGLMSA-N
MW513.12 g/mol
LogP8.49
Rot. Bonds18

About [4-[(E)-(hexadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate

[4-[(E)-(hexadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate (PubChem CID 51061076) has the molecular formula C30H41ClN2O3 and a molecular weight of 513.12 g/mol. Its IUPAC name is [4-[(E)-(hexadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[4-[(E)-(hexadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate
PubChem CID51061076
Molecular FormulaC30H41ClN2O3
Molecular Weight513.12 g/mol
Exact Mass512.28
IUPAC Name[4-[(E)-(hexadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate
SMILESCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C30H41ClN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-29(34)33-32-24-25-19-21-28(22-20-25)36-30(35)26-16-15-17-27(31)23-26/h15-17,19-24H,2-14,18H2,1H3,(H,33,34)/b32-24+
InChIKeyCNMFWGNVUDKSJT-FEZSWGLMSA-N
XLogP8.49
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.12
LogP ≤ 58.49
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-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate
CID 75610373
[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
CID 75609936
[4-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 75609861
[4-[(dodecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3458071
[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)-(decanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 6380374
[4-[(Z)-(hexadecanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 98296299

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(hexadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate?
The IUPAC name of [4-[(E)-(hexadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate (CID 51061076) is [4-[(E)-(hexadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate.
What is the SMILES notation for [4-[(E)-(hexadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate?
The canonical SMILES for [4-[(E)-(hexadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate is CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of [4-[(E)-(hexadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate?
The InChIKey is CNMFWGNVUDKSJT-FEZSWGLMSA-N. The full InChI is InChI=1S/C30H41ClN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-29(34)33-32-24-25-19-21-28(22-20-25)36-30(35)26-16-15-17-27(31)23-26/h15-17,19-24H,2-14,18H2,1H3,(H,33,34)/b32-24+.
What are the key properties of [4-[(E)-(hexadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate?
[4-[(E)-(hexadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate has a molecular weight of 513.12 g/mol, XLogP of 8.49, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(hexadecanoylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate is sourced from PubChem (CID 51061076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).