[4-[(Z)-[[(3S)-3-benzamido-3-phenylpropanoyl]hydrazinylidene]methyl]phenyl] acetate

C25H23N3O4 — CID 126006540

IUPAC[4-[(Z)-[[(3S)-3-benzamido-3-phenylpropanoyl]hydrazinylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=N\NC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H23N3O4/c1-18(29)32-22-14-12-19(13-15-22)17-26-28-24(30)16-23(20-8-4-2-5-9-20)27-25(31)21-10-6-3-7-11-21/h2-15,17,23H,16H2,1H3,(H,27,31)(H,28,30)/b26-17-/t23-/m0/s1
InChIKeyUONPRMHOYSFLNG-ZVSVJSTQSA-N
MW429.48 g/mol
LogP3.62
Rot. Bonds8

About [4-[(Z)-[[(3S)-3-benzamido-3-phenylpropanoyl]hydrazinylidene]methyl]phenyl] acetate

[4-[(Z)-[[(3S)-3-benzamido-3-phenylpropanoyl]hydrazinylidene]methyl]phenyl] acetate (PubChem CID 126006540) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is [4-[(Z)-[[(3S)-3-benzamido-3-phenylpropanoyl]hydrazinylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-[[(3S)-3-benzamido-3-phenylpropanoyl]hydrazinylidene]methyl]phenyl] acetate
PubChem CID126006540
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name[4-[(Z)-[[(3S)-3-benzamido-3-phenylpropanoyl]hydrazinylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=N\NC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H23N3O4/c1-18(29)32-22-14-12-19(13-15-22)17-26-28-24(30)16-23(20-8-4-2-5-9-20)27-25(31)21-10-6-3-7-11-21/h2-15,17,23H,16H2,1H3,(H,27,31)(H,28,30)/b26-17-/t23-/m0/s1
InChIKeyUONPRMHOYSFLNG-ZVSVJSTQSA-N
XLogP3.62
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

N-[(1R)-3-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
CID 7032038
N-[(1S)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
CID 137120742
N-[(1S)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
CID 126010436
N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
CID 137127548
N-[(1S)-3-[(2Z)-2-[(5-chloro-2-ethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
CID 126011325
N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
CID 137120747
N-[(1S)-3-[(2Z)-2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
CID 137127342
[4-[(Z)-[[3-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6088439
ethyl N-[(1R)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 126011213
N-[(1S)-3-[(2Z)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
CID 137127393
[4-[(Z)-[[2-(4-hydroxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] acetate
CID 110515633
[4-[[[6-[2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4631127

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[(3S)-3-benzamido-3-phenylpropanoyl]hydrazinylidene]methyl]phenyl] acetate?
The IUPAC name of [4-[(Z)-[[(3S)-3-benzamido-3-phenylpropanoyl]hydrazinylidene]methyl]phenyl] acetate (CID 126006540) is [4-[(Z)-[[(3S)-3-benzamido-3-phenylpropanoyl]hydrazinylidene]methyl]phenyl] acetate.
What is the SMILES notation for [4-[(Z)-[[(3S)-3-benzamido-3-phenylpropanoyl]hydrazinylidene]methyl]phenyl] acetate?
The canonical SMILES for [4-[(Z)-[[(3S)-3-benzamido-3-phenylpropanoyl]hydrazinylidene]methyl]phenyl] acetate is CC(=O)Oc1ccc(/C=N\NC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[(Z)-[[(3S)-3-benzamido-3-phenylpropanoyl]hydrazinylidene]methyl]phenyl] acetate?
The InChIKey is UONPRMHOYSFLNG-ZVSVJSTQSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-18(29)32-22-14-12-19(13-15-22)17-26-28-24(30)16-23(20-8-4-2-5-9-20)27-25(31)21-10-6-3-7-11-21/h2-15,17,23H,16H2,1H3,(H,27,31)(H,28,30)/b26-17-/t23-/m0/s1.
What are the key properties of [4-[(Z)-[[(3S)-3-benzamido-3-phenylpropanoyl]hydrazinylidene]methyl]phenyl] acetate?
[4-[(Z)-[[(3S)-3-benzamido-3-phenylpropanoyl]hydrazinylidene]methyl]phenyl] acetate has a molecular weight of 429.48 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[(3S)-3-benzamido-3-phenylpropanoyl]hydrazinylidene]methyl]phenyl] acetate is sourced from PubChem (CID 126006540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).