ethyl 3-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate

C22H20N2O5 — CID 126150014

IUPACethyl 3-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(/C=N\NC(=O)[C@@H](O)c3ccccc3)o2)c1
InChIInChI=1S/C22H20N2O5/c1-2-28-22(27)17-10-6-9-16(13-17)19-12-11-18(29-19)14-23-24-21(26)20(25)15-7-4-3-5-8-15/h3-14,20,25H,2H2,1H3,(H,24,26)/b23-14-/t20-/m0/s1
InChIKeyIJCABBMYUFAOJW-FVHJOOJJSA-N
MW392.41 g/mol
LogP3.31
Rot. Bonds7

About ethyl 3-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate

ethyl 3-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 126150014) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is ethyl 3-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
PubChem CID126150014
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Nameethyl 3-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(/C=N\NC(=O)[C@@H](O)c3ccccc3)o2)c1
InChIInChI=1S/C22H20N2O5/c1-2-28-22(27)17-10-6-9-16(13-17)19-12-11-18(29-19)14-23-24-21(26)20(25)15-7-4-3-5-8-15/h3-14,20,25H,2H2,1H3,(H,24,26)/b23-14-/t20-/m0/s1
InChIKeyIJCABBMYUFAOJW-FVHJOOJJSA-N
XLogP3.31
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 2831961
ethyl 3-[5-[[(2-methoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 3598740
N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 21379998
ethyl 3-[5-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate
CID 19060019
ethyl 3-[5-[(Z)-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 94846269
ethyl 3-[5-[(Z)-[[2-(cyclohexylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126384361
methyl 3-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6255875
N-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 3398887
2-chloro-5-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126267693
ethyl 3-[5-[(Z)-[[(2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylpentanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126159522
ethyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate
CID 50887305
ethyl 3-[5-[(Z)-[(2-methoxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126184157

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 3-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate (CID 126150014) is ethyl 3-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 3-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 3-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1cccc(-c2ccc(/C=N\NC(=O)[C@@H](O)c3ccccc3)o2)c1.
What is the InChIKey of ethyl 3-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is IJCABBMYUFAOJW-FVHJOOJJSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-2-28-22(27)17-10-6-9-16(13-17)19-12-11-18(29-19)14-23-24-21(26)20(25)15-7-4-3-5-8-15/h3-14,20,25H,2H2,1H3,(H,24,26)/b23-14-/t20-/m0/s1.
What are the key properties of ethyl 3-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
ethyl 3-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 392.41 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126150014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).