(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N,N-diethylprop-2-enamide

C18H17BrN2O2 — CID 1050401

IUPAC(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N,N-diethylprop-2-enamide
SMILESCCN(CC)C(=O)/C(C#N)=C/c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C18H17BrN2O2/c1-3-21(4-2)18(22)14(12-20)11-16-9-10-17(23-16)13-5-7-15(19)8-6-13/h5-11H,3-4H2,1-2H3/b14-11+
InChIKeyHTMNEXFGFHAMGC-SDNWHVSQSA-N
MW373.25 g/mol
LogP4.48
Rot. Bonds5

About (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N,N-diethylprop-2-enamide

(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N,N-diethylprop-2-enamide (PubChem CID 1050401) has the molecular formula C18H17BrN2O2 and a molecular weight of 373.25 g/mol. Its IUPAC name is (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N,N-diethylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N,N-diethylprop-2-enamide
PubChem CID1050401
Molecular FormulaC18H17BrN2O2
Molecular Weight373.25 g/mol
Exact Mass372.05
IUPAC Name(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N,N-diethylprop-2-enamide
SMILESCCN(CC)C(=O)/C(C#N)=C/c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C18H17BrN2O2/c1-3-21(4-2)18(22)14(12-20)11-16-9-10-17(23-16)13-5-7-15(19)8-6-13/h5-11H,3-4H2,1-2H3/b14-11+
InChIKeyHTMNEXFGFHAMGC-SDNWHVSQSA-N
XLogP4.48
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 54.48
H-Bond Donors ≤ 50
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

3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 2866324
(Z)-N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide
CID 34307396
butyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate
CID 5292135
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N,N-diethylprop-2-enamide
CID 1120860
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enethioamide
CID 772459
(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126393568
pyridin-1-ium-1-yl (Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate
CID 22300232
N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 4736381
(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916278
(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-(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N,N-diethylprop-2-enamide?
The IUPAC name of (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N,N-diethylprop-2-enamide (CID 1050401) is (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N,N-diethylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N,N-diethylprop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N,N-diethylprop-2-enamide is CCN(CC)C(=O)/C(C#N)=C/c1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N,N-diethylprop-2-enamide?
The InChIKey is HTMNEXFGFHAMGC-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H17BrN2O2/c1-3-21(4-2)18(22)14(12-20)11-16-9-10-17(23-16)13-5-7-15(19)8-6-13/h5-11H,3-4H2,1-2H3/b14-11+.
What are the key properties of (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N,N-diethylprop-2-enamide?
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N,N-diethylprop-2-enamide has a molecular weight of 373.25 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N,N-diethylprop-2-enamide is sourced from PubChem (CID 1050401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).