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

C20H18Br2N2O2 — CID 126056509

IUPAC(E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCCOc1c(Br)cc(Br)cc1/C=C(\C#N)C(=O)Nc1cccc(C)c1C
InChIInChI=1S/C20H18Br2N2O2/c1-4-26-19-14(9-16(21)10-17(19)22)8-15(11-23)20(25)24-18-7-5-6-12(2)13(18)3/h5-10H,4H2,1-3H3,(H,24,25)/b15-8+
InChIKeyYTHITUOQDUJZCX-OVCLIPMQSA-N
MW478.18 g/mol
LogP5.77
Rot. Bonds5

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

(E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide (PubChem CID 126056509) 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-2-ethoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide
PubChem CID126056509
Molecular FormulaC20H18Br2N2O2
Molecular Weight478.18 g/mol
Exact Mass475.97
IUPAC Name(E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCCOc1c(Br)cc(Br)cc1/C=C(\C#N)C(=O)Nc1cccc(C)c1C
InChIInChI=1S/C20H18Br2N2O2/c1-4-26-19-14(9-16(21)10-17(19)22)8-15(11-23)20(25)24-18-7-5-6-12(2)13(18)3/h5-10H,4H2,1-3H3,(H,24,25)/b15-8+
InChIKeyYTHITUOQDUJZCX-OVCLIPMQSA-N
XLogP5.77
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.18
LogP ≤ 55.77
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

[2,4-dibromo-6-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126070199
(E)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 126032921
2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 3286378
(E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide
CID 126053246
(Z)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 126261701
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 124541091
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 26476001
(Z)-N-(3-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126262361
[2,4-dibromo-6-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate
CID 126065542
(E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 126066084
(Z)-3-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126256108
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 1266254

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide (CID 126056509) is (E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide is CCOc1c(Br)cc(Br)cc1/C=C(\C#N)C(=O)Nc1cccc(C)c1C.
What is the InChIKey of (E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide?
The InChIKey is YTHITUOQDUJZCX-OVCLIPMQSA-N. The full InChI is InChI=1S/C20H18Br2N2O2/c1-4-26-19-14(9-16(21)10-17(19)22)8-15(11-23)20(25)24-18-7-5-6-12(2)13(18)3/h5-10H,4H2,1-3H3,(H,24,25)/b15-8+.
What are the key properties of (E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide?
(E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide has a molecular weight of 478.18 g/mol, XLogP of 5.77, 5 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-2-ethoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 126056509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).