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

C22H17BrN2O3 — CID 2188276

IUPAC(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(C)cc3Br)o2)cc1
InChIInChI=1S/C22H17BrN2O3/c1-14-3-9-19(20(23)11-14)21-10-8-18(28-21)12-15(13-24)22(26)25-16-4-6-17(27-2)7-5-16/h3-12H,1-2H3,(H,25,26)/b15-12+
InChIKeySUWPQOAAICBEHB-NTCAYCPXSA-N
MW437.29 g/mol
LogP5.57
Rot. Bonds5

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

(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 2188276) has the molecular formula C22H17BrN2O3 and a molecular weight of 437.29 g/mol. Its IUPAC name is (E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID2188276
Molecular FormulaC22H17BrN2O3
Molecular Weight437.29 g/mol
Exact Mass436.04
IUPAC Name(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(C)cc3Br)o2)cc1
InChIInChI=1S/C22H17BrN2O3/c1-14-3-9-19(20(23)11-14)21-10-8-18(28-21)12-15(13-24)22(26)25-16-4-6-17(27-2)7-5-16/h3-12H,1-2H3,(H,25,26)/b15-12+
InChIKeySUWPQOAAICBEHB-NTCAYCPXSA-N
XLogP5.57
TPSA75.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.29
LogP ≤ 55.57
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

(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
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1352963
(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)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 9211091
(E)-2-cyano-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1351792
2-[5-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1269175
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828647
(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 1491702
methyl 2-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 2713030
ethyl 2-[[(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 6284645

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (CID 2188276) is (E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(C)cc3Br)o2)cc1.
What is the InChIKey of (E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is SUWPQOAAICBEHB-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H17BrN2O3/c1-14-3-9-19(20(23)11-14)21-10-8-18(28-21)12-15(13-24)22(26)25-16-4-6-17(27-2)7-5-16/h3-12H,1-2H3,(H,25,26)/b15-12+.
What are the key properties of (E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 437.29 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2188276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).