[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

C26H32ClN3O4 — CID 4056292

IUPAC[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCCCCCCCCCC(=O)NCC(=O)NN=Cc1ccc(OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H32ClN3O4/c1-2-3-4-5-6-7-8-9-24(31)28-19-25(32)30-29-18-20-10-16-23(17-11-20)34-26(33)21-12-14-22(27)15-13-21/h10-18H,2-9,19H2,1H3,(H,28,31)(H,30,32)
InChIKeyNCFGLPOJYJUBBQ-UHFFFAOYSA-N
MW486.01 g/mol
LogP5.27
Rot. Bonds14

About [4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 4056292) has the molecular formula C26H32ClN3O4 and a molecular weight of 486.01 g/mol. Its IUPAC name is [4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID4056292
Molecular FormulaC26H32ClN3O4
Molecular Weight486.01 g/mol
Exact Mass485.21
IUPAC Name[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCCCCCCCCCC(=O)NCC(=O)NN=Cc1ccc(OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H32ClN3O4/c1-2-3-4-5-6-7-8-9-24(31)28-19-25(32)30-29-18-20-10-16-23(17-11-20)34-26(33)21-12-14-22(27)15-13-21/h10-18H,2-9,19H2,1H3,(H,28,31)(H,30,32)
InChIKeyNCFGLPOJYJUBBQ-UHFFFAOYSA-N
XLogP5.27
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.01
LogP ≤ 55.27
H-Bond Donors ≤ 52
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

[4-[(dodecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3458071
[4-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 75609861
[4-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6382457
[4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6181750
[4-[(E)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 51060557
N-[2-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]dodecanamide
CID 3512313
[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 3859539
N-[2-[2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]decanamide
CID 3553870
[4-[(Z)-(hexadecanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 98296299
[4-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 6380374
[4-[(Z)-(octadecanoylhydrazinylidene)methyl]phenyl] benzoate
CID 98298326
[4-[(heptanoylhydrazinylidene)methyl]phenyl] benzoate
CID 3690699

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 4056292) is [4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is CCCCCCCCCC(=O)NCC(=O)NN=Cc1ccc(OC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is NCFGLPOJYJUBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O4/c1-2-3-4-5-6-7-8-9-24(31)28-19-25(32)30-29-18-20-10-16-23(17-11-20)34-26(33)21-12-14-22(27)15-13-21/h10-18H,2-9,19H2,1H3,(H,28,31)(H,30,32).
What are the key properties of [4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 486.01 g/mol, XLogP of 5.27, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 4056292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).