[2-methoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate

C35H51N3O6 — CID 3824209

IUPAC[2-methoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
SMILESCCCCCCCCCCCCCC(=O)NCC(=O)NN=Cc1ccc(OC(=O)c2ccc(OCCCC)cc2)c(OC)c1
InChIInChI=1S/C35H51N3O6/c1-4-6-8-9-10-11-12-13-14-15-16-17-33(39)36-27-34(40)38-37-26-28-18-23-31(32(25-28)42-3)44-35(41)29-19-21-30(22-20-29)43-24-7-5-2/h18-23,25-26H,4-17,24,27H2,1-3H3,(H,36,39)(H,38,40)
InChIKeyYRCBAUXUSXFFCS-UHFFFAOYSA-N
MW609.81 g/mol
LogP7.36
Rot. Bonds23

About [2-methoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate

[2-methoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate (PubChem CID 3824209) has the molecular formula C35H51N3O6 and a molecular weight of 609.81 g/mol. Its IUPAC name is [2-methoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
PubChem CID3824209
Molecular FormulaC35H51N3O6
Molecular Weight609.81 g/mol
Exact Mass609.38
IUPAC Name[2-methoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
SMILESCCCCCCCCCCCCCC(=O)NCC(=O)NN=Cc1ccc(OC(=O)c2ccc(OCCCC)cc2)c(OC)c1
InChIInChI=1S/C35H51N3O6/c1-4-6-8-9-10-11-12-13-14-15-16-17-33(39)36-27-34(40)38-37-26-28-18-23-31(32(25-28)42-3)44-35(41)29-19-21-30(22-20-29)43-24-7-5-2/h18-23,25-26H,4-17,24,27H2,1-3H3,(H,36,39)(H,38,40)
InChIKeyYRCBAUXUSXFFCS-UHFFFAOYSA-N
XLogP7.36
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.81
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate
CID 6091927
[4-[(Z)-[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6020193
[2-methoxy-4-[(tetradecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
CID 5020419
[4-[(Z)-(dodecanoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 6151199
[4-[(Z)-(dodecanoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6000217
[4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6020753
[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 4121553
[4-[(Z)-[[2-(4-ethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 6261178
[4-[(Z)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 6109830
4-butoxy-N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3470815
[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 3859539
[2-ethoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3667299

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
The IUPAC name of [2-methoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate (CID 3824209) is [2-methoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate.
What is the SMILES notation for [2-methoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
The canonical SMILES for [2-methoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate is CCCCCCCCCCCCCC(=O)NCC(=O)NN=Cc1ccc(OC(=O)c2ccc(OCCCC)cc2)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
The InChIKey is YRCBAUXUSXFFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N3O6/c1-4-6-8-9-10-11-12-13-14-15-16-17-33(39)36-27-34(40)38-37-26-28-18-23-31(32(25-28)42-3)44-35(41)29-19-21-30(22-20-29)43-24-7-5-2/h18-23,25-26H,4-17,24,27H2,1-3H3,(H,36,39)(H,38,40).
What are the key properties of [2-methoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
[2-methoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate has a molecular weight of 609.81 g/mol, XLogP of 7.36, 23 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate is sourced from PubChem (CID 3824209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).