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

C32H45N3O5 — CID 3667299

IUPAC[2-ethoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCCCCCCCCCCCCCC(=O)NCC(=O)NN=Cc1ccc(OC(=O)c2ccccc2)c(OCC)c1
InChIInChI=1S/C32H45N3O5/c1-3-5-6-7-8-9-10-11-12-13-17-20-30(36)33-25-31(37)35-34-24-26-21-22-28(29(23-26)39-4-2)40-32(38)27-18-15-14-16-19-27/h14-16,18-19,21-24H,3-13,17,20,25H2,1-2H3,(H,33,36)(H,35,37)
InChIKeyWDLAWQRFBUYGAZ-UHFFFAOYSA-N
MW551.73 g/mol
LogP6.57
Rot. Bonds20

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

[2-ethoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 3667299) has the molecular formula C32H45N3O5 and a molecular weight of 551.73 g/mol. Its IUPAC name is [2-ethoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID3667299
Molecular FormulaC32H45N3O5
Molecular Weight551.73 g/mol
Exact Mass551.34
IUPAC Name[2-ethoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCCCCCCCCCCCCCC(=O)NCC(=O)NN=Cc1ccc(OC(=O)c2ccccc2)c(OCC)c1
InChIInChI=1S/C32H45N3O5/c1-3-5-6-7-8-9-10-11-12-13-17-20-30(36)33-25-31(37)35-34-24-26-21-22-28(29(23-26)39-4-2)40-32(38)27-18-15-14-16-19-27/h14-16,18-19,21-24H,3-13,17,20,25H2,1-2H3,(H,33,36)(H,35,37)
InChIKeyWDLAWQRFBUYGAZ-UHFFFAOYSA-N
XLogP6.57
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[2-ethoxy-4-[(octadecanoylhydrazinylidene)methyl]phenyl] benzoate
CID 5020169
[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 3859539
[4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate
CID 6091927
[2-methoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 3824209
[4-[(E)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 51060557
[4-[(Z)-[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6020193
[2-ethoxy-4-[[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3650653
[2-ethoxy-4-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4651543
N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]decanamide
CID 3688107
[1-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 4077342
[1-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 98298390
[2-ethoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6142763

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [2-ethoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate (CID 3667299) is [2-ethoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [2-ethoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [2-ethoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate is CCCCCCCCCCCCCC(=O)NCC(=O)NN=Cc1ccc(OC(=O)c2ccccc2)c(OCC)c1.
What is the InChIKey of [2-ethoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is WDLAWQRFBUYGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O5/c1-3-5-6-7-8-9-10-11-12-13-17-20-30(36)33-25-31(37)35-34-24-26-21-22-28(29(23-26)39-4-2)40-32(38)27-18-15-14-16-19-27/h14-16,18-19,21-24H,3-13,17,20,25H2,1-2H3,(H,33,36)(H,35,37).
What are the key properties of [2-ethoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
[2-ethoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 551.73 g/mol, XLogP of 6.57, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 3667299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).