[4-[(E)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate

C30H41N3O4 — CID 51060557

IUPAC[4-[(E)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C30H41N3O4/c1-2-3-4-5-6-7-8-9-10-11-15-18-28(34)31-24-29(35)33-32-23-25-19-21-27(22-20-25)37-30(36)26-16-13-12-14-17-26/h12-14,16-17,19-23H,2-11,15,18,24H2,1H3,(H,31,34)(H,33,35)/b32-23+
InChIKeyDRQAFOWKOYCKBY-AWSUPERCSA-N
MW507.68 g/mol
LogP6.17
Rot. Bonds18

About [4-[(E)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate

[4-[(E)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 51060557) has the molecular formula C30H41N3O4 and a molecular weight of 507.68 g/mol. Its IUPAC name is [4-[(E)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[(E)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID51060557
Molecular FormulaC30H41N3O4
Molecular Weight507.68 g/mol
Exact Mass507.31
IUPAC Name[4-[(E)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C30H41N3O4/c1-2-3-4-5-6-7-8-9-10-11-15-18-28(34)31-24-29(35)33-32-23-25-19-21-27(22-20-25)37-30(36)26-16-13-12-14-17-26/h12-14,16-17,19-23H,2-11,15,18,24H2,1H3,(H,31,34)(H,33,35)/b32-23+
InChIKeyDRQAFOWKOYCKBY-AWSUPERCSA-N
XLogP6.17
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 56.17
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-[(Z)-(octadecanoylhydrazinylidene)methyl]phenyl] benzoate
CID 98298326
[4-[(heptanoylhydrazinylidene)methyl]phenyl] benzoate
CID 3690699
[4-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6382457
[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4056292
[4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6181750
[4-[[[6-[2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4631127
[4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 3667207
[4-[(E)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6079659
[2-ethoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3667299
2-[4-[(Z)-[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6117351
[4-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 6380374
[4-[(dodecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3458071

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [4-[(E)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate (CID 51060557) is [4-[(E)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [4-[(E)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [4-[(E)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate is CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[(E)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is DRQAFOWKOYCKBY-AWSUPERCSA-N. The full InChI is InChI=1S/C30H41N3O4/c1-2-3-4-5-6-7-8-9-10-11-15-18-28(34)31-24-29(35)33-32-23-25-19-21-27(22-20-25)37-30(36)26-16-13-12-14-17-26/h12-14,16-17,19-23H,2-11,15,18,24H2,1H3,(H,31,34)(H,33,35)/b32-23+.
What are the key properties of [4-[(E)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
[4-[(E)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 507.68 g/mol, XLogP of 6.17, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 51060557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).