N-(4-acetamidophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide

C20H17I2N3O3 — CID 5097863

IUPACN-(4-acetamidophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
SMILESCCOc1c(I)cc(C=C(C#N)C(=O)Nc2ccc(NC(C)=O)cc2)cc1I
InChIInChI=1S/C20H17I2N3O3/c1-3-28-19-17(21)9-13(10-18(19)22)8-14(11-23)20(27)25-16-6-4-15(5-7-16)24-12(2)26/h4-10H,3H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyKXUQWUVZISJIRE-UHFFFAOYSA-N
MW601.18 g/mol
LogP4.80
Rot. Bonds6

About N-(4-acetamidophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide

N-(4-acetamidophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide (PubChem CID 5097863) has the molecular formula C20H17I2N3O3 and a molecular weight of 601.18 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
PubChem CID5097863
Molecular FormulaC20H17I2N3O3
Molecular Weight601.18 g/mol
Exact Mass600.94
IUPAC NameN-(4-acetamidophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
SMILESCCOc1c(I)cc(C=C(C#N)C(=O)Nc2ccc(NC(C)=O)cc2)cc1I
InChIInChI=1S/C20H17I2N3O3/c1-3-28-19-17(21)9-13(10-18(19)22)8-14(11-23)20(27)25-16-6-4-15(5-7-16)24-12(2)26/h4-10H,3H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyKXUQWUVZISJIRE-UHFFFAOYSA-N
XLogP4.80
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.18
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-cyano-N-(3,5-dichlorophenyl)-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 4051910
(Z)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)-N-(2-iodophenyl)prop-2-enamide
CID 75409122
(Z)-2-cyano-3-(3,4-diethoxy-5-iodophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 75409075
(Z)-N-carbamoyl-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 126261926
(E)-3-(3-bromo-4-hydroxy-5-iodophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 21234567
methyl 2-[[(E)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoyl]amino]benzoate
CID 5293270
3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3275049
(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
2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 3137883
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]prop-2-enamide
CID 126370412
2-cyano-N-(4-hydroxyphenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide
CID 2865549

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide?
The IUPAC name of N-(4-acetamidophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide (CID 5097863) is N-(4-acetamidophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide is CCOc1c(I)cc(C=C(C#N)C(=O)Nc2ccc(NC(C)=O)cc2)cc1I.
What is the InChIKey of N-(4-acetamidophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide?
The InChIKey is KXUQWUVZISJIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17I2N3O3/c1-3-28-19-17(21)9-13(10-18(19)22)8-14(11-23)20(27)25-16-6-4-15(5-7-16)24-12(2)26/h4-10H,3H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N-(4-acetamidophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide?
N-(4-acetamidophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide has a molecular weight of 601.18 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide is sourced from PubChem (CID 5097863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).