(E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(3,4-dimethylphenyl)prop-2-enamide

C21H18Br2N2O2 — CID 94845960

IUPAC(E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(3,4-dimethylphenyl)prop-2-enamide
SMILESC=CCOc1c(Br)cc(/C=C(\C#N)C(=O)Nc2ccc(C)c(C)c2)cc1Br
InChIInChI=1S/C21H18Br2N2O2/c1-4-7-27-20-18(22)10-15(11-19(20)23)9-16(12-24)21(26)25-17-6-5-13(2)14(3)8-17/h4-6,8-11H,1,7H2,2-3H3,(H,25,26)/b16-9+
InChIKeyTWQWKUNOVHMXMW-CXUHLZMHSA-N
MW490.20 g/mol
LogP5.94
Rot. Bonds6

About (E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(3,4-dimethylphenyl)prop-2-enamide

(E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(3,4-dimethylphenyl)prop-2-enamide (PubChem CID 94845960) has the molecular formula C21H18Br2N2O2 and a molecular weight of 490.20 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(3,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(3,4-dimethylphenyl)prop-2-enamide
PubChem CID94845960
Molecular FormulaC21H18Br2N2O2
Molecular Weight490.20 g/mol
Exact Mass487.97
IUPAC Name(E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(3,4-dimethylphenyl)prop-2-enamide
SMILESC=CCOc1c(Br)cc(/C=C(\C#N)C(=O)Nc2ccc(C)c(C)c2)cc1Br
InChIInChI=1S/C21H18Br2N2O2/c1-4-7-27-20-18(22)10-15(11-19(20)23)9-16(12-24)21(26)25-17-6-5-13(2)14(3)8-17/h4-6,8-11H,1,7H2,2-3H3,(H,25,26)/b16-9+
InChIKeyTWQWKUNOVHMXMW-CXUHLZMHSA-N
XLogP5.94
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.20
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(4-acetamidophenyl)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enamide
CID 24582784
(Z)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 94848872
4-[[(E)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 24582761
(E)-2-cyano-3-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126255594
(E)-2-cyano-3-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 126260606
(E)-2-cyano-3-(3,5-dibromo-4-propoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 126051069
(Z)-2-cyano-N-(3-methylphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 99868430
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 2106814
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 2106815
3-(3-bromophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 3362257
(E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 31057164
(E)-2-cyano-N-cyclopentyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enamide
CID 126198388

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(3,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(3,4-dimethylphenyl)prop-2-enamide (CID 94845960) is (E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(3,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(3,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(3,4-dimethylphenyl)prop-2-enamide is C=CCOc1c(Br)cc(/C=C(\C#N)C(=O)Nc2ccc(C)c(C)c2)cc1Br.
What is the InChIKey of (E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(3,4-dimethylphenyl)prop-2-enamide?
The InChIKey is TWQWKUNOVHMXMW-CXUHLZMHSA-N. The full InChI is InChI=1S/C21H18Br2N2O2/c1-4-7-27-20-18(22)10-15(11-19(20)23)9-16(12-24)21(26)25-17-6-5-13(2)14(3)8-17/h4-6,8-11H,1,7H2,2-3H3,(H,25,26)/b16-9+.
What are the key properties of (E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(3,4-dimethylphenyl)prop-2-enamide?
(E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(3,4-dimethylphenyl)prop-2-enamide has a molecular weight of 490.20 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(3,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 94845960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).