(E)-N-butyl-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide

C18H17N3O4 — CID 7515934

IUPAC(E)-N-butyl-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H17N3O4/c1-2-3-10-20-18(22)14(12-19)11-16-8-9-17(25-16)13-4-6-15(7-5-13)21(23)24/h4-9,11H,2-3,10H2,1H3,(H,20,22)/b14-11+
InChIKeyWCBODIYELIJLQB-SDNWHVSQSA-N
MW339.35 g/mol
LogP3.68
Rot. Bonds7

About (E)-N-butyl-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide

(E)-N-butyl-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide (PubChem CID 7515934) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is (E)-N-butyl-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-butyl-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
PubChem CID7515934
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name(E)-N-butyl-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H17N3O4/c1-2-3-10-20-18(22)14(12-19)11-16-8-9-17(25-16)13-4-6-15(7-5-13)21(23)24/h4-9,11H,2-3,10H2,1H3,(H,20,22)/b14-11+
InChIKeyWCBODIYELIJLQB-SDNWHVSQSA-N
XLogP3.68
TPSA109.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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

(Z)-2-cyano-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 2208518
2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 4710236
2-amino-4-[5-(4-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 4736035
(Z)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(3-phenylpropyl)prop-2-enamide
CID 126239289
(Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-ethylprop-2-enamide
CID 34314256
(Z)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170914452
ethyl 4-[5-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6384605
(Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170910472
(E)-2-cyano-N-(3-methoxypropyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 24508726
(E)-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]-N-(2-methoxyethyl)prop-2-enamide
CID 39974147
2-(azepane-1-carbonyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 3664644
(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide
CID 6001409

Frequently Asked Questions

What is the IUPAC name of (E)-N-butyl-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-butyl-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide (CID 7515934) is (E)-N-butyl-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-butyl-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-butyl-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide is CCCCNC(=O)/C(C#N)=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of (E)-N-butyl-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is WCBODIYELIJLQB-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-2-3-10-20-18(22)14(12-19)11-16-8-9-17(25-16)13-4-6-15(7-5-13)21(23)24/h4-9,11H,2-3,10H2,1H3,(H,20,22)/b14-11+.
What are the key properties of (E)-N-butyl-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide?
(E)-N-butyl-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 339.35 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butyl-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 7515934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).