(E)-N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(4-nitrophenyl)prop-2-enamide

C17H13N3O5 — CID 108740273

IUPAC(E)-N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCC(=O)c1c(C)oc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1C#N
InChIInChI=1S/C17H13N3O5/c1-10(21)16-11(2)25-17(14(16)9-18)19-15(22)8-5-12-3-6-13(7-4-12)20(23)24/h3-8H,1-2H3,(H,19,22)/b8-5+
InChIKeyYQAYTDZGZRGZMU-VMPITWQZSA-N
MW339.31 g/mol
LogP3.22
Rot. Bonds5

About (E)-N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(4-nitrophenyl)prop-2-enamide

(E)-N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 108740273) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is (E)-N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID108740273
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Name(E)-N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCC(=O)c1c(C)oc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1C#N
InChIInChI=1S/C17H13N3O5/c1-10(21)16-11(2)25-17(14(16)9-18)19-15(22)8-5-12-3-6-13(7-4-12)20(23)24/h3-8H,1-2H3,(H,19,22)/b8-5+
InChIKeyYQAYTDZGZRGZMU-VMPITWQZSA-N
XLogP3.22
TPSA126.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 108762986
(Z)-N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 108762975
(E)-N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 108763032
methyl 4-cyano-2-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate
CID 108757311
(E)-3-(4-tert-butylphenyl)-N-(3-cyano-4,5-dimethylfuran-2-yl)prop-2-enamide
CID 108762807
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
N-(2-methyl-5-nitrophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 5053841
(Z)-N-(3-cyanothiophen-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 42387606
4-cyano-N,N-diethyl-3-methyl-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-2-carboxamide
CID 6064426
N-(3-methyl-1,2-oxazol-5-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 75110444
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]furan-3-carboxylate
CID 108738882

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(4-nitrophenyl)prop-2-enamide (CID 108740273) is (E)-N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(4-nitrophenyl)prop-2-enamide is CC(=O)c1c(C)oc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1C#N.
What is the InChIKey of (E)-N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is YQAYTDZGZRGZMU-VMPITWQZSA-N. The full InChI is InChI=1S/C17H13N3O5/c1-10(21)16-11(2)25-17(14(16)9-18)19-15(22)8-5-12-3-6-13(7-4-12)20(23)24/h3-8H,1-2H3,(H,19,22)/b8-5+.
What are the key properties of (E)-N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 339.31 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108740273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).