(Z)-N-(4-bromophenyl)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]prop-2-enamide

C21H12BrN3O2 — CID 126028720

IUPAC(Z)-N-(4-bromophenyl)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]prop-2-enamide
SMILESN#C/C(=C/c1ccc(-c2ccc(C#N)cc2)o1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C21H12BrN3O2/c22-17-5-7-18(8-6-17)25-21(26)16(13-24)11-19-9-10-20(27-19)15-3-1-14(12-23)2-4-15/h1-11H,(H,25,26)/b16-11-
InChIKeyGBUWRTFOIYJDGX-WJDWOHSUSA-N
MW418.25 g/mol
LogP5.13
Rot. Bonds4

About (Z)-N-(4-bromophenyl)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]prop-2-enamide

(Z)-N-(4-bromophenyl)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]prop-2-enamide (PubChem CID 126028720) has the molecular formula C21H12BrN3O2 and a molecular weight of 418.25 g/mol. Its IUPAC name is (Z)-N-(4-bromophenyl)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-bromophenyl)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]prop-2-enamide
PubChem CID126028720
Molecular FormulaC21H12BrN3O2
Molecular Weight418.25 g/mol
Exact Mass417.01
IUPAC Name(Z)-N-(4-bromophenyl)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]prop-2-enamide
SMILESN#C/C(=C/c1ccc(-c2ccc(C#N)cc2)o1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C21H12BrN3O2/c22-17-5-7-18(8-6-17)25-21(26)16(13-24)11-19-9-10-20(27-19)15-3-1-14(12-23)2-4-15/h1-11H,(H,25,26)/b16-11-
InChIKeyGBUWRTFOIYJDGX-WJDWOHSUSA-N
XLogP5.13
TPSA89.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.25
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-N-(4-bromophenyl)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]prop-2-enamide with MolForge

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Related Compounds

(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 1352213
(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2188253
4-[5-[(E)-3-(4-carboxyanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 45326893
2-cyano-N-(4-sulfamoylphenyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide
CID 3137858
3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 2866324
(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126393568
4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 6067734
3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 796826
(E)-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]-N-phenylprop-2-enamide
CID 18863272
4-[5-[2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 2874734
(Z)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126024635
(Z)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]-N-(3-ethoxyphenyl)prop-2-enamide
CID 126029229

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-bromophenyl)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (Z)-N-(4-bromophenyl)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]prop-2-enamide (CID 126028720) is (Z)-N-(4-bromophenyl)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-bromophenyl)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (Z)-N-(4-bromophenyl)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]prop-2-enamide is N#C/C(=C/c1ccc(-c2ccc(C#N)cc2)o1)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of (Z)-N-(4-bromophenyl)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is GBUWRTFOIYJDGX-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H12BrN3O2/c22-17-5-7-18(8-6-17)25-21(26)16(13-24)11-19-9-10-20(27-19)15-3-1-14(12-23)2-4-15/h1-11H,(H,25,26)/b16-11-.
What are the key properties of (Z)-N-(4-bromophenyl)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]prop-2-enamide?
(Z)-N-(4-bromophenyl)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 418.25 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-bromophenyl)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 126028720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).