(E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide

C20H18BrClN2O2 — CID 126005706

IUPAC(E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2ccc(Br)c(Cl)c2)o1)C(=O)NC1CCCCC1
InChIInChI=1S/C20H18BrClN2O2/c21-17-8-6-13(11-18(17)22)19-9-7-16(26-19)10-14(12-23)20(25)24-15-4-2-1-3-5-15/h6-11,15H,1-5H2,(H,24,25)/b14-10+
InChIKeyKANYHJXEJAVKOT-GXDHUFHOSA-N
MW433.73 g/mol
LogP5.72
Rot. Bonds4

About (E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide

(E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide (PubChem CID 126005706) has the molecular formula C20H18BrClN2O2 and a molecular weight of 433.73 g/mol. Its IUPAC name is (E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
PubChem CID126005706
Molecular FormulaC20H18BrClN2O2
Molecular Weight433.73 g/mol
Exact Mass432.02
IUPAC Name(E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2ccc(Br)c(Cl)c2)o1)C(=O)NC1CCCCC1
InChIInChI=1S/C20H18BrClN2O2/c21-17-8-6-13(11-18(17)22)19-9-7-16(26-19)10-14(12-23)20(25)24-15-4-2-1-3-5-15/h6-11,15H,1-5H2,(H,24,25)/b14-10+
InChIKeyKANYHJXEJAVKOT-GXDHUFHOSA-N
XLogP5.72
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.73
LogP ≤ 55.72
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

2-chloro-4-[5-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 7333379
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 1124180
(E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide
CID 7333580
(Z)-2-cyano-N-cyclopentyl-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 124925368
(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 1491702
(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 34259207
(E)-2-cyano-N-cyclopentyl-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 126197604
(Z)-2-cyano-N-cyclohexyl-3-(4,5-dibromofuran-2-yl)prop-2-enamide
CID 92962211
(Z)-2-cyano-N-cyclohexyl-3-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]prop-2-enamide
CID 2423978
(E)-2-cyano-N-cyclohexyl-3-(5-iodofuran-2-yl)prop-2-enamide
CID 1272261
(E)-3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 6269775
cyclohexyl (E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoate
CID 6293286

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide?
The IUPAC name of (E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide (CID 126005706) is (E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide is N#C/C(=C\c1ccc(-c2ccc(Br)c(Cl)c2)o1)C(=O)NC1CCCCC1.
What is the InChIKey of (E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide?
The InChIKey is KANYHJXEJAVKOT-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H18BrClN2O2/c21-17-8-6-13(11-18(17)22)19-9-7-16(26-19)10-14(12-23)20(25)24-15-4-2-1-3-5-15/h6-11,15H,1-5H2,(H,24,25)/b14-10+.
What are the key properties of (E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide?
(E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide has a molecular weight of 433.73 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide is sourced from PubChem (CID 126005706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).