[4-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate

C26H22FN3O5 — CID 6243829

IUPAC[4-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate
SMILESCOc1cc(/C=N\NC(=O)CNC(=O)c2ccc(F)cc2)ccc1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C26H22FN3O5/c1-34-23-15-19(7-13-22(23)35-25(32)14-8-18-5-3-2-4-6-18)16-29-30-24(31)17-28-26(33)20-9-11-21(27)12-10-20/h2-16H,17H2,1H3,(H,28,33)(H,30,31)/b14-8+,29-16-
InChIKeyJHSRPAROTDADLN-MPVQTZTJSA-N
MW475.48 g/mol
LogP3.33
Rot. Bonds9

About [4-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate

[4-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate (PubChem CID 6243829) has the molecular formula C26H22FN3O5 and a molecular weight of 475.48 g/mol. Its IUPAC name is [4-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate
PubChem CID6243829
Molecular FormulaC26H22FN3O5
Molecular Weight475.48 g/mol
Exact Mass475.15
IUPAC Name[4-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate
SMILESCOc1cc(/C=N\NC(=O)CNC(=O)c2ccc(F)cc2)ccc1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C26H22FN3O5/c1-34-23-15-19(7-13-22(23)35-25(32)14-8-18-5-3-2-4-6-18)16-29-30-24(31)17-28-26(33)20-9-11-21(27)12-10-20/h2-16H,17H2,1H3,(H,28,33)(H,30,31)/b14-8+,29-16-
InChIKeyJHSRPAROTDADLN-MPVQTZTJSA-N
XLogP3.33
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 5106661
[4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 3565746
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 4293152
[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 3278536
[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 3870684
[4-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 6249023
[4-[(acetylhydrazinylidene)methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 5015541
[2-methoxy-4-[[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3710426
[4-[(E)-[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 51061224
4-fluoro-N-[2-oxo-2-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 3714352
[4-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 6323018
methyl 4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxy-3-methoxybenzoate
CID 26213210

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [4-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate (CID 6243829) is [4-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [4-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [4-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate is COc1cc(/C=N\NC(=O)CNC(=O)c2ccc(F)cc2)ccc1OC(=O)/C=C/c1ccccc1.
What is the InChIKey of [4-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is JHSRPAROTDADLN-MPVQTZTJSA-N. The full InChI is InChI=1S/C26H22FN3O5/c1-34-23-15-19(7-13-22(23)35-25(32)14-8-18-5-3-2-4-6-18)16-29-30-24(31)17-28-26(33)20-9-11-21(27)12-10-20/h2-16H,17H2,1H3,(H,28,33)(H,30,31)/b14-8+,29-16-.
What are the key properties of [4-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate?
[4-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 475.48 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 6243829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).