ethyl (5Z)-2-(benzylamino)-5-benzylidene-4-oxofuran-3-carboxylate

C21H19NO4 — CID 177395555

IUPACethyl (5Z)-2-(benzylamino)-5-benzylidene-4-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(NCc2ccccc2)O/C(=C\c2ccccc2)C1=O
InChIInChI=1S/C21H19NO4/c1-2-25-21(24)18-19(23)17(13-15-9-5-3-6-10-15)26-20(18)22-14-16-11-7-4-8-12-16/h3-13,22H,2,14H2,1H3/b17-13-
InChIKeyHLNVVGUCGPETTA-LGMDPLHJSA-N
MW349.39 g/mol
LogP3.19
Rot. Bonds6

About ethyl (5Z)-2-(benzylamino)-5-benzylidene-4-oxofuran-3-carboxylate

ethyl (5Z)-2-(benzylamino)-5-benzylidene-4-oxofuran-3-carboxylate (PubChem CID 177395555) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl (5Z)-2-(benzylamino)-5-benzylidene-4-oxofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-2-(benzylamino)-5-benzylidene-4-oxofuran-3-carboxylate
PubChem CID177395555
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Nameethyl (5Z)-2-(benzylamino)-5-benzylidene-4-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(NCc2ccccc2)O/C(=C\c2ccccc2)C1=O
InChIInChI=1S/C21H19NO4/c1-2-25-21(24)18-19(23)17(13-15-9-5-3-6-10-15)26-20(18)22-14-16-11-7-4-8-12-16/h3-13,22H,2,14H2,1H3/b17-13-
InChIKeyHLNVVGUCGPETTA-LGMDPLHJSA-N
XLogP3.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-anilino-5-[(4-hydroxy-3-methylphenyl)methylidene]-4-oxofuran-3-carboxylate
CID 142342702
ethyl (5Z)-2-anilino-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate
CID 18141918
ethyl (5Z)-2-anilino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate
CID 24501687
ethyl (5Z)-2-anilino-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxofuran-3-carboxylate
CID 18092715
ethyl (5E)-2-methyl-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]furan-3-carboxylate
CID 92528618
ethyl (5E)-2-anilino-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-4-oxofuran-3-carboxylate
CID 47011793
ethyl (5Z)-2-anilino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-4-oxofuran-3-carboxylate
CID 24501700
ethyl (5Z)-2-anilino-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate
CID 24501689
ethyl (5Z)-2-anilino-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate
CID 24501688
diethyl 3,6-bis(benzylamino)pyrazine-2,5-dicarboxylate
CID 15404215
ethyl (5E)-2-anilino-5-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate
CID 45119619
ethyl 3-(benzylamino)-2-methylbenzoate
CID 5127212

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-2-(benzylamino)-5-benzylidene-4-oxofuran-3-carboxylate?
The IUPAC name of ethyl (5Z)-2-(benzylamino)-5-benzylidene-4-oxofuran-3-carboxylate (CID 177395555) is ethyl (5Z)-2-(benzylamino)-5-benzylidene-4-oxofuran-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-2-(benzylamino)-5-benzylidene-4-oxofuran-3-carboxylate?
The canonical SMILES for ethyl (5Z)-2-(benzylamino)-5-benzylidene-4-oxofuran-3-carboxylate is CCOC(=O)C1=C(NCc2ccccc2)O/C(=C\c2ccccc2)C1=O.
What is the InChIKey of ethyl (5Z)-2-(benzylamino)-5-benzylidene-4-oxofuran-3-carboxylate?
The InChIKey is HLNVVGUCGPETTA-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H19NO4/c1-2-25-21(24)18-19(23)17(13-15-9-5-3-6-10-15)26-20(18)22-14-16-11-7-4-8-12-16/h3-13,22H,2,14H2,1H3/b17-13-.
What are the key properties of ethyl (5Z)-2-(benzylamino)-5-benzylidene-4-oxofuran-3-carboxylate?
ethyl (5Z)-2-(benzylamino)-5-benzylidene-4-oxofuran-3-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-2-(benzylamino)-5-benzylidene-4-oxofuran-3-carboxylate is sourced from PubChem (CID 177395555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).