(E)-N-benzyl-2-cyano-5-(5-methylfuran-2-yl)-3-oxopent-4-enamide

C18H16N2O3 — CID 47052883

IUPAC(E)-N-benzyl-2-cyano-5-(5-methylfuran-2-yl)-3-oxopent-4-enamide
SMILESCc1ccc(/C=C/C(=O)C(C#N)C(=O)NCc2ccccc2)o1
InChIInChI=1S/C18H16N2O3/c1-13-7-8-15(23-13)9-10-17(21)16(11-19)18(22)20-12-14-5-3-2-4-6-14/h2-10,16H,12H2,1H3,(H,20,22)/b10-9+
InChIKeyJLHNHPSXUDFNQR-MDZDMXLPSA-N
MW308.34 g/mol
LogP2.63
Rot. Bonds6

About (E)-N-benzyl-2-cyano-5-(5-methylfuran-2-yl)-3-oxopent-4-enamide

(E)-N-benzyl-2-cyano-5-(5-methylfuran-2-yl)-3-oxopent-4-enamide (PubChem CID 47052883) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-5-(5-methylfuran-2-yl)-3-oxopent-4-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-cyano-5-(5-methylfuran-2-yl)-3-oxopent-4-enamide
PubChem CID47052883
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(E)-N-benzyl-2-cyano-5-(5-methylfuran-2-yl)-3-oxopent-4-enamide
SMILESCc1ccc(/C=C/C(=O)C(C#N)C(=O)NCc2ccccc2)o1
InChIInChI=1S/C18H16N2O3/c1-13-7-8-15(23-13)9-10-17(21)16(11-19)18(22)20-12-14-5-3-2-4-6-14/h2-10,16H,12H2,1H3,(H,20,22)/b10-9+
InChIKeyJLHNHPSXUDFNQR-MDZDMXLPSA-N
XLogP2.63
TPSA83.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-cyano-3-oxobutanamide
CID 47275479
(Z)-N-benzyl-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6379218
N-benzyl-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamide
CID 4105918
(E)-N-[(3-cyanophenyl)methyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 47162880
N-benzyl-2-[4-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 34436231
(E,2R)-5-(5-methylfuran-2-yl)-3-oxo-2-pyridin-2-ylpent-4-enenitrile
CID 94189734
N-benzyl-2-cyano-3-(propan-2-ylamino)-3-sulfanylidenepropanamide
CID 24808388
3-(5-methylfuran-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 4606451
N-(2-benzylphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 71904712
(2R)-N-benzyl-2-cyano-3-oxo-5-phenylpentanamide
CID 94812739
[2-(benzylamino)-2-oxo-1-phenylethyl] thiocyanate
CID 135051211
N-benzyl-N-methyl-3-(5-methylfuran-2-yl)prop-2-enamide
CID 713006

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-2-cyano-5-(5-methylfuran-2-yl)-3-oxopent-4-enamide?
The IUPAC name of (E)-N-benzyl-2-cyano-5-(5-methylfuran-2-yl)-3-oxopent-4-enamide (CID 47052883) is (E)-N-benzyl-2-cyano-5-(5-methylfuran-2-yl)-3-oxopent-4-enamide.
What is the SMILES notation for (E)-N-benzyl-2-cyano-5-(5-methylfuran-2-yl)-3-oxopent-4-enamide?
The canonical SMILES for (E)-N-benzyl-2-cyano-5-(5-methylfuran-2-yl)-3-oxopent-4-enamide is Cc1ccc(/C=C/C(=O)C(C#N)C(=O)NCc2ccccc2)o1.
What is the InChIKey of (E)-N-benzyl-2-cyano-5-(5-methylfuran-2-yl)-3-oxopent-4-enamide?
The InChIKey is JLHNHPSXUDFNQR-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-13-7-8-15(23-13)9-10-17(21)16(11-19)18(22)20-12-14-5-3-2-4-6-14/h2-10,16H,12H2,1H3,(H,20,22)/b10-9+.
What are the key properties of (E)-N-benzyl-2-cyano-5-(5-methylfuran-2-yl)-3-oxopent-4-enamide?
(E)-N-benzyl-2-cyano-5-(5-methylfuran-2-yl)-3-oxopent-4-enamide has a molecular weight of 308.34 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-2-cyano-5-(5-methylfuran-2-yl)-3-oxopent-4-enamide is sourced from PubChem (CID 47052883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).