[1-[(octadecanoylhydrazinylidene)methyl]naphthalen-2-yl] 4-chlorobenzoate

C36H47ClN2O3 — CID 4990198

IUPAC[1-[(octadecanoylhydrazinylidene)methyl]naphthalen-2-yl] 4-chlorobenzoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NN=Cc1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12
InChIInChI=1S/C36H47ClN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-35(40)39-38-28-33-32-20-18-17-19-29(32)24-27-34(33)42-36(41)30-22-25-31(37)26-23-30/h17-20,22-28H,2-16,21H2,1H3,(H,39,40)
InChIKeyQPXYBWALBZDHJG-UHFFFAOYSA-N
MW591.24 g/mol
LogP10.42
Rot. Bonds20

About [1-[(octadecanoylhydrazinylidene)methyl]naphthalen-2-yl] 4-chlorobenzoate

[1-[(octadecanoylhydrazinylidene)methyl]naphthalen-2-yl] 4-chlorobenzoate (PubChem CID 4990198) has the molecular formula C36H47ClN2O3 and a molecular weight of 591.24 g/mol. Its IUPAC name is [1-[(octadecanoylhydrazinylidene)methyl]naphthalen-2-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[1-[(octadecanoylhydrazinylidene)methyl]naphthalen-2-yl] 4-chlorobenzoate
PubChem CID4990198
Molecular FormulaC36H47ClN2O3
Molecular Weight591.24 g/mol
Exact Mass590.33
IUPAC Name[1-[(octadecanoylhydrazinylidene)methyl]naphthalen-2-yl] 4-chlorobenzoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NN=Cc1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12
InChIInChI=1S/C36H47ClN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-35(40)39-38-28-33-32-20-18-17-19-29(32)24-27-34(33)42-36(41)30-22-25-31(37)26-23-30/h17-20,22-28H,2-16,21H2,1H3,(H,39,40)
InChIKeyQPXYBWALBZDHJG-UHFFFAOYSA-N
XLogP10.42
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.24
LogP ≤ 510.42
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

[1-[(Z)-(decanoylhydrazinylidene)methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 6026070
[1-[(tetradecanoylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 3833996
[1-[(Z)-(dodecanoylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 6241959
[1-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 98298390
[1-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 4077342
[1-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6183677
[1-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 6156832
[1-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3858910
[1-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 45054760
[1-[(Z)-(phenylhydrazinylidene)methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 6031687
[1-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 51060191
[1-[[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3861731

Frequently Asked Questions

What is the IUPAC name of [1-[(octadecanoylhydrazinylidene)methyl]naphthalen-2-yl] 4-chlorobenzoate?
The IUPAC name of [1-[(octadecanoylhydrazinylidene)methyl]naphthalen-2-yl] 4-chlorobenzoate (CID 4990198) is [1-[(octadecanoylhydrazinylidene)methyl]naphthalen-2-yl] 4-chlorobenzoate.
What is the SMILES notation for [1-[(octadecanoylhydrazinylidene)methyl]naphthalen-2-yl] 4-chlorobenzoate?
The canonical SMILES for [1-[(octadecanoylhydrazinylidene)methyl]naphthalen-2-yl] 4-chlorobenzoate is CCCCCCCCCCCCCCCCCC(=O)NN=Cc1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12.
What is the InChIKey of [1-[(octadecanoylhydrazinylidene)methyl]naphthalen-2-yl] 4-chlorobenzoate?
The InChIKey is QPXYBWALBZDHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47ClN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-35(40)39-38-28-33-32-20-18-17-19-29(32)24-27-34(33)42-36(41)30-22-25-31(37)26-23-30/h17-20,22-28H,2-16,21H2,1H3,(H,39,40).
What are the key properties of [1-[(octadecanoylhydrazinylidene)methyl]naphthalen-2-yl] 4-chlorobenzoate?
[1-[(octadecanoylhydrazinylidene)methyl]naphthalen-2-yl] 4-chlorobenzoate has a molecular weight of 591.24 g/mol, XLogP of 10.42, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(octadecanoylhydrazinylidene)methyl]naphthalen-2-yl] 4-chlorobenzoate is sourced from PubChem (CID 4990198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).