(E)-2-cyano-3-(3,5-dibromo-4-propoxyphenyl)-N-(3-methylphenyl)prop-2-enamide

C20H18Br2N2O2 — CID 126051069

IUPAC(E)-2-cyano-3-(3,5-dibromo-4-propoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
SMILESCCCOc1c(Br)cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2)cc1Br
InChIInChI=1S/C20H18Br2N2O2/c1-3-7-26-19-17(21)10-14(11-18(19)22)9-15(12-23)20(25)24-16-6-4-5-13(2)8-16/h4-6,8-11H,3,7H2,1-2H3,(H,24,25)/b15-9+
InChIKeyWILLIEYZOUEBEL-OQLLNIDSSA-N
MW478.18 g/mol
LogP5.85
Rot. Bonds6

About (E)-2-cyano-3-(3,5-dibromo-4-propoxyphenyl)-N-(3-methylphenyl)prop-2-enamide

(E)-2-cyano-3-(3,5-dibromo-4-propoxyphenyl)-N-(3-methylphenyl)prop-2-enamide (PubChem CID 126051069) has the molecular formula C20H18Br2N2O2 and a molecular weight of 478.18 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,5-dibromo-4-propoxyphenyl)-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,5-dibromo-4-propoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
PubChem CID126051069
Molecular FormulaC20H18Br2N2O2
Molecular Weight478.18 g/mol
Exact Mass475.97
IUPAC Name(E)-2-cyano-3-(3,5-dibromo-4-propoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
SMILESCCCOc1c(Br)cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2)cc1Br
InChIInChI=1S/C20H18Br2N2O2/c1-3-7-26-19-17(21)10-14(11-18(19)22)9-15(12-23)20(25)24-16-6-4-5-13(2)8-16/h4-6,8-11H,3,7H2,1-2H3,(H,24,25)/b15-9+
InChIKeyWILLIEYZOUEBEL-OQLLNIDSSA-N
XLogP5.85
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.18
LogP ≤ 55.85
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

(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 94848833
(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 18268921
(E)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 126263660
(E)-3-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126060246
(E)-3-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126051303
2-cyano-3-(4-ethoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 3828675
(E)-3-[3-bromo-5-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126272565
(E)-3-[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126061460
(E)-3-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126269403
(Z)-2-cyano-3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534545
(E)-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126266518
(E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(3,4-dimethylphenyl)prop-2-enamide
CID 94845960

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,5-dibromo-4-propoxyphenyl)-N-(3-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,5-dibromo-4-propoxyphenyl)-N-(3-methylphenyl)prop-2-enamide (CID 126051069) is (E)-2-cyano-3-(3,5-dibromo-4-propoxyphenyl)-N-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,5-dibromo-4-propoxyphenyl)-N-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,5-dibromo-4-propoxyphenyl)-N-(3-methylphenyl)prop-2-enamide is CCCOc1c(Br)cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2)cc1Br.
What is the InChIKey of (E)-2-cyano-3-(3,5-dibromo-4-propoxyphenyl)-N-(3-methylphenyl)prop-2-enamide?
The InChIKey is WILLIEYZOUEBEL-OQLLNIDSSA-N. The full InChI is InChI=1S/C20H18Br2N2O2/c1-3-7-26-19-17(21)10-14(11-18(19)22)9-15(12-23)20(25)24-16-6-4-5-13(2)8-16/h4-6,8-11H,3,7H2,1-2H3,(H,24,25)/b15-9+.
What are the key properties of (E)-2-cyano-3-(3,5-dibromo-4-propoxyphenyl)-N-(3-methylphenyl)prop-2-enamide?
(E)-2-cyano-3-(3,5-dibromo-4-propoxyphenyl)-N-(3-methylphenyl)prop-2-enamide has a molecular weight of 478.18 g/mol, XLogP of 5.85, 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-propoxyphenyl)-N-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 126051069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).