N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide

C21H15BrN2O2 — CID 4736381

IUPACN-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide
SMILESN#CC(=Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)NCc1ccccc1
InChIInChI=1S/C21H15BrN2O2/c22-18-8-6-16(7-9-18)20-11-10-19(26-20)12-17(13-23)21(25)24-14-15-4-2-1-3-5-15/h1-12H,14H2,(H,24,25)
InChIKeyDSGJKDWGZKMDCE-UHFFFAOYSA-N
MW407.27 g/mol
LogP4.93
Rot. Bonds5

About N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide

N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide (PubChem CID 4736381) has the molecular formula C21H15BrN2O2 and a molecular weight of 407.27 g/mol. Its IUPAC name is N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound NameN-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide
PubChem CID4736381
Molecular FormulaC21H15BrN2O2
Molecular Weight407.27 g/mol
Exact Mass406.03
IUPAC NameN-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide
SMILESN#CC(=Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)NCc1ccccc1
InChIInChI=1S/C21H15BrN2O2/c22-18-8-6-16(7-9-18)20-11-10-19(26-20)12-17(13-23)21(25)24-14-15-4-2-1-3-5-15/h1-12H,14H2,(H,24,25)
InChIKeyDSGJKDWGZKMDCE-UHFFFAOYSA-N
XLogP4.93
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-benzyl-2-cyano-3-[5-(3-fluorophenyl)furan-2-yl]prop-2-enamide
CID 126023538
(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
2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]-N-(2-phenylethyl)prop-2-enamide
CID 5191792
(Z)-N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide
CID 34307396
2-cyano-3-(5-phenylfuran-2-yl)-N-prop-2-enylprop-2-enamide
CID 4710196
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
(E)-N-benzyl-2-cyano-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide
CID 921799
(Z)-N-(4-bromophenyl)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]prop-2-enamide
CID 126028720
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 1124180
N-benzyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 5014584

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide?
The IUPAC name of N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide (CID 4736381) is N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide is N#CC(=Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide?
The InChIKey is DSGJKDWGZKMDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O2/c22-18-8-6-16(7-9-18)20-11-10-19(26-20)12-17(13-23)21(25)24-14-15-4-2-1-3-5-15/h1-12H,14H2,(H,24,25).
What are the key properties of N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide?
N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide has a molecular weight of 407.27 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 4736381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).