(E)-3-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide

C25H28BrN3O4 — CID 2516603

IUPAC(E)-3-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2c(C)cc(C)cc2C)cc(Br)c1OCC(=O)N(C)C
InChIInChI=1S/C25H28BrN3O4/c1-7-32-21-12-18(11-20(26)24(21)33-14-22(30)29(5)6)10-19(13-27)25(31)28-23-16(3)8-15(2)9-17(23)4/h8-12H,7,14H2,1-6H3,(H,28,31)/b19-10+
InChIKeyODDOBEJPZHUZBY-VXLYETTFSA-N
MW514.42 g/mol
LogP4.79
Rot. Bonds8

About (E)-3-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide

(E)-3-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide (PubChem CID 2516603) has the molecular formula C25H28BrN3O4 and a molecular weight of 514.42 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
PubChem CID2516603
Molecular FormulaC25H28BrN3O4
Molecular Weight514.42 g/mol
Exact Mass513.13
IUPAC Name(E)-3-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2c(C)cc(C)cc2C)cc(Br)c1OCC(=O)N(C)C
InChIInChI=1S/C25H28BrN3O4/c1-7-32-21-12-18(11-20(26)24(21)33-14-22(30)29(5)6)10-19(13-27)25(31)28-23-16(3)8-15(2)9-17(23)4/h8-12H,7,14H2,1-6H3,(H,28,31)/b19-10+
InChIKeyODDOBEJPZHUZBY-VXLYETTFSA-N
XLogP4.79
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.42
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-diethoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 1274448
2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 4809621
(E)-3-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126060246
3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 4510066
(Z)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 94848872
(E)-3-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126051303
(E)-3-[3-bromo-5-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126272565
2-(2-bromo-6-ethoxy-4-formylphenoxy)-N-(2,4,6-trimethylphenyl)acetamide
CID 17201813
methyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2,6-dimethylphenoxy]acetate
CID 60603985
(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 39974044
(Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126239336
(E)-3-[3-bromo-5-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 126262465

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide (CID 2516603) is (E)-3-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)Nc2c(C)cc(C)cc2C)cc(Br)c1OCC(=O)N(C)C.
What is the InChIKey of (E)-3-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The InChIKey is ODDOBEJPZHUZBY-VXLYETTFSA-N. The full InChI is InChI=1S/C25H28BrN3O4/c1-7-32-21-12-18(11-20(26)24(21)33-14-22(30)29(5)6)10-19(13-27)25(31)28-23-16(3)8-15(2)9-17(23)4/h8-12H,7,14H2,1-6H3,(H,28,31)/b19-10+.
What are the key properties of (E)-3-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide?
(E)-3-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide has a molecular weight of 514.42 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide is sourced from PubChem (CID 2516603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).