(E)-2-cyano-3-[5-(2,5-dibromophenyl)furan-2-yl]-N-(2,5-dimethylphenyl)prop-2-enamide

C22H16Br2N2O2 — CID 126125133

IUPAC(E)-2-cyano-3-[5-(2,5-dibromophenyl)furan-2-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(C)c(NC(=O)/C(C#N)=C/c2ccc(-c3cc(Br)ccc3Br)o2)c1
InChIInChI=1S/C22H16Br2N2O2/c1-13-3-4-14(2)20(9-13)26-22(27)15(12-25)10-17-6-8-21(28-17)18-11-16(23)5-7-19(18)24/h3-11H,1-2H3,(H,26,27)/b15-10+
InChIKeyOLBBGBQUAIYQAA-XNTDXEJSSA-N
MW500.19 g/mol
LogP6.63
Rot. Bonds4

About (E)-2-cyano-3-[5-(2,5-dibromophenyl)furan-2-yl]-N-(2,5-dimethylphenyl)prop-2-enamide

(E)-2-cyano-3-[5-(2,5-dibromophenyl)furan-2-yl]-N-(2,5-dimethylphenyl)prop-2-enamide (PubChem CID 126125133) has the molecular formula C22H16Br2N2O2 and a molecular weight of 500.19 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-(2,5-dibromophenyl)furan-2-yl]-N-(2,5-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-(2,5-dibromophenyl)furan-2-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
PubChem CID126125133
Molecular FormulaC22H16Br2N2O2
Molecular Weight500.19 g/mol
Exact Mass497.96
IUPAC Name(E)-2-cyano-3-[5-(2,5-dibromophenyl)furan-2-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(C)c(NC(=O)/C(C#N)=C/c2ccc(-c3cc(Br)ccc3Br)o2)c1
InChIInChI=1S/C22H16Br2N2O2/c1-13-3-4-14(2)20(9-13)26-22(27)15(12-25)10-17-6-8-21(28-17)18-11-16(23)5-7-19(18)24/h3-11H,1-2H3,(H,26,27)/b15-10+
InChIKeyOLBBGBQUAIYQAA-XNTDXEJSSA-N
XLogP6.63
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.19
LogP ≤ 56.63
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

(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
CID 18863426
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 17373303
(E)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 94846082
(E)-3-(3-bromophenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 6087648
(E)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 94846074
(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2188276
2-cyano-N-(2,5-dimethylphenyl)-3-[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]prop-2-enamide
CID 1021385
(Z)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126024635
(Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 7344431
3-[5-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]-4-methylbenzoate
CID 7326870
(E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 18863448
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(2-hydroxyphenyl)prop-2-enamide
CID 2261843

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-(2,5-dibromophenyl)furan-2-yl]-N-(2,5-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-(2,5-dibromophenyl)furan-2-yl]-N-(2,5-dimethylphenyl)prop-2-enamide (CID 126125133) is (E)-2-cyano-3-[5-(2,5-dibromophenyl)furan-2-yl]-N-(2,5-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-(2,5-dibromophenyl)furan-2-yl]-N-(2,5-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-(2,5-dibromophenyl)furan-2-yl]-N-(2,5-dimethylphenyl)prop-2-enamide is Cc1ccc(C)c(NC(=O)/C(C#N)=C/c2ccc(-c3cc(Br)ccc3Br)o2)c1.
What is the InChIKey of (E)-2-cyano-3-[5-(2,5-dibromophenyl)furan-2-yl]-N-(2,5-dimethylphenyl)prop-2-enamide?
The InChIKey is OLBBGBQUAIYQAA-XNTDXEJSSA-N. The full InChI is InChI=1S/C22H16Br2N2O2/c1-13-3-4-14(2)20(9-13)26-22(27)15(12-25)10-17-6-8-21(28-17)18-11-16(23)5-7-19(18)24/h3-11H,1-2H3,(H,26,27)/b15-10+.
What are the key properties of (E)-2-cyano-3-[5-(2,5-dibromophenyl)furan-2-yl]-N-(2,5-dimethylphenyl)prop-2-enamide?
(E)-2-cyano-3-[5-(2,5-dibromophenyl)furan-2-yl]-N-(2,5-dimethylphenyl)prop-2-enamide has a molecular weight of 500.19 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-(2,5-dibromophenyl)furan-2-yl]-N-(2,5-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 126125133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).