(E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide

C28H26IN3O4 — CID 126055938

IUPAC(E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)cc(I)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C28H26IN3O4/c1-4-35-25-15-20(13-21(16-30)28(34)32-24-11-10-18(2)12-19(24)3)14-23(29)27(25)36-17-26(33)31-22-8-6-5-7-9-22/h5-15H,4,17H2,1-3H3,(H,31,33)(H,32,34)/b21-13+
InChIKeyXJORWSYUAAALJQ-FYJGNVAPSA-N
MW595.44 g/mol
LogP5.87
Rot. Bonds9

About (E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide

(E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide (PubChem CID 126055938) has the molecular formula C28H26IN3O4 and a molecular weight of 595.44 g/mol. Its IUPAC name is (E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
PubChem CID126055938
Molecular FormulaC28H26IN3O4
Molecular Weight595.44 g/mol
Exact Mass595.10
IUPAC Name(E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)cc(I)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C28H26IN3O4/c1-4-35-25-15-20(13-21(16-30)28(34)32-24-11-10-18(2)12-19(24)3)14-23(29)27(25)36-17-26(33)31-22-8-6-5-7-9-22/h5-15H,4,17H2,1-3H3,(H,31,33)(H,32,34)/b21-13+
InChIKeyXJORWSYUAAALJQ-FYJGNVAPSA-N
XLogP5.87
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.44
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-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)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126223579
methyl 4-[[(Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]prop-2-enoyl]amino]benzoate
CID 126261293
(E)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-phenylprop-2-enamide
CID 126259664
(Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126266214
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126053155
(E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126262699
(Z)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]-N-(4-methylphenyl)prop-2-enamide
CID 126370868
(E)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126228928
(E)-N-(3-chlorophenyl)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126050039
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 98078248
(E)-3-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126060246
(E)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126258245

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide (CID 126055938) is (E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)cc(I)c1OCC(=O)Nc1ccccc1.
What is the InChIKey of (E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The InChIKey is XJORWSYUAAALJQ-FYJGNVAPSA-N. The full InChI is InChI=1S/C28H26IN3O4/c1-4-35-25-15-20(13-21(16-30)28(34)32-24-11-10-18(2)12-19(24)3)14-23(29)27(25)36-17-26(33)31-22-8-6-5-7-9-22/h5-15H,4,17H2,1-3H3,(H,31,33)(H,32,34)/b21-13+.
What are the key properties of (E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
(E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide has a molecular weight of 595.44 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 126055938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).