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

C21H15BrN2O3 — CID 1352213

IUPAC(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(Br)cc3)o2)cc1
InChIInChI=1S/C21H15BrN2O3/c1-26-18-8-6-17(7-9-18)24-21(25)15(13-23)12-19-10-11-20(27-19)14-2-4-16(22)5-3-14/h2-12H,1H3,(H,24,25)/b15-12+
InChIKeyWZVKRJNCJRBPQS-NTCAYCPXSA-N
MW423.27 g/mol
LogP5.26
Rot. Bonds5

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

(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 1352213) has the molecular formula C21H15BrN2O3 and a molecular weight of 423.27 g/mol. Its IUPAC name is (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID1352213
Molecular FormulaC21H15BrN2O3
Molecular Weight423.27 g/mol
Exact Mass422.03
IUPAC Name(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(Br)cc3)o2)cc1
InChIInChI=1S/C21H15BrN2O3/c1-26-18-8-6-17(7-9-18)24-21(25)15(13-23)12-19-10-11-20(27-19)14-2-4-16(22)5-3-14/h2-12H,1H3,(H,24,25)/b15-12+
InChIKeyWZVKRJNCJRBPQS-NTCAYCPXSA-N
XLogP5.26
TPSA75.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.27
LogP ≤ 55.26
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'}

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Related Compounds

(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2188253
(Z)-N-(4-bromophenyl)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]prop-2-enamide
CID 126028720
(E)-3-(5-bromofuran-2-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2184164
(E)-2-cyano-N-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 738798
(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2188276
(E)-2-cyano-N-(4-methoxyphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 18863333
2-cyano-N-(4-methoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1351131
(E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 9211091
(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 94846155
4-[5-[(E)-3-(4-carboxyanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 45326893
2-[5-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1269175
4-[5-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 7782613

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (CID 1352213) is (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(Br)cc3)o2)cc1.
What is the InChIKey of (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is WZVKRJNCJRBPQS-NTCAYCPXSA-N. The full InChI is InChI=1S/C21H15BrN2O3/c1-26-18-8-6-17(7-9-18)24-21(25)15(13-23)12-19-10-11-20(27-19)14-2-4-16(22)5-3-14/h2-12H,1H3,(H,24,25)/b15-12+.
What are the key properties of (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 423.27 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 1352213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).