(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide

C19H17BrN2O3 — CID 2713782

IUPAC(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCOc1cc(Br)c(/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)cc1O
InChIInChI=1S/C19H17BrN2O3/c1-11-4-5-16(12(2)6-11)22-19(24)14(10-21)7-13-8-17(23)18(25-3)9-15(13)20/h4-9,23H,1-3H3,(H,22,24)/b14-7+
InChIKeyLZRVVNKUKMAIOC-VGOFMYFVSA-N
MW401.26 g/mol
LogP4.33
Rot. Bonds4

About (E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide

(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide (PubChem CID 2713782) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is (E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
PubChem CID2713782
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Name(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCOc1cc(Br)c(/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)cc1O
InChIInChI=1S/C19H17BrN2O3/c1-11-4-5-16(12(2)6-11)22-19(24)14(10-21)7-13-8-17(23)18(25-3)9-15(13)20/h4-9,23H,1-3H3,(H,22,24)/b14-7+
InChIKeyLZRVVNKUKMAIOC-VGOFMYFVSA-N
XLogP4.33
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 99923418
(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 7967398
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 7911761
(E)-2-cyano-3-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 6254904
(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2714293
(Z)-2-cyano-3-(3,5-dibromo-2-hydroxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2262674
(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 7967232
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide
CID 126099945
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-methylprop-2-enamide
CID 75268561
5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoate
CID 2261855
2-cyano-N-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3701687
(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1269805

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide (CID 2713782) is (E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide is COc1cc(Br)c(/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)cc1O.
What is the InChIKey of (E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The InChIKey is LZRVVNKUKMAIOC-VGOFMYFVSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c1-11-4-5-16(12(2)6-11)22-19(24)14(10-21)7-13-8-17(23)18(25-3)9-15(13)20/h4-9,23H,1-3H3,(H,22,24)/b14-7+.
What are the key properties of (E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide has a molecular weight of 401.26 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 2713782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).