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

C22H17BrN2O2 — CID 34307396

IUPAC(Z)-N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide
SMILESCN(Cc1ccccc1)C(=O)/C(C#N)=C\c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C22H17BrN2O2/c1-25(15-16-5-3-2-4-6-16)22(26)18(14-24)13-20-11-12-21(27-20)17-7-9-19(23)10-8-17/h2-13H,15H2,1H3/b18-13-
InChIKeyRDJJPZPBTJHAPH-AQTBWJFISA-N
MW421.29 g/mol
LogP5.27
Rot. Bonds5

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

(Z)-N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide (PubChem CID 34307396) has the molecular formula C22H17BrN2O2 and a molecular weight of 421.29 g/mol. Its IUPAC name is (Z)-N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide
PubChem CID34307396
Molecular FormulaC22H17BrN2O2
Molecular Weight421.29 g/mol
Exact Mass420.05
IUPAC Name(Z)-N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide
SMILESCN(Cc1ccccc1)C(=O)/C(C#N)=C\c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C22H17BrN2O2/c1-25(15-16-5-3-2-4-6-16)22(26)18(14-24)13-20-11-12-21(27-20)17-7-9-19(23)10-8-17/h2-13H,15H2,1H3/b18-13-
InChIKeyRDJJPZPBTJHAPH-AQTBWJFISA-N
XLogP5.27
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.29
LogP ≤ 55.27
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

(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N,N-diethylprop-2-enamide
CID 1050401
N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 4736381
3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 2866324
(Z)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 787027
(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
(Z)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 726345
butyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate
CID 5292135
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enethioamide
CID 772459
2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]-N-(2-phenylethyl)prop-2-enamide
CID 5191792
2-chloro-5-[5-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 21234250
(Z)-N-(4-bromophenyl)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]prop-2-enamide
CID 126028720

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide?
The IUPAC name of (Z)-N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide (CID 34307396) is (Z)-N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide.
What is the SMILES notation for (Z)-N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide?
The canonical SMILES for (Z)-N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide is CN(Cc1ccccc1)C(=O)/C(C#N)=C\c1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of (Z)-N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide?
The InChIKey is RDJJPZPBTJHAPH-AQTBWJFISA-N. The full InChI is InChI=1S/C22H17BrN2O2/c1-25(15-16-5-3-2-4-6-16)22(26)18(14-24)13-20-11-12-21(27-20)17-7-9-19(23)10-8-17/h2-13H,15H2,1H3/b18-13-.
What are the key properties of (Z)-N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide?
(Z)-N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide has a molecular weight of 421.29 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide is sourced from PubChem (CID 34307396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).