(Z)-3-(5-bromo-2-ethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide

C18H14BrIN2O2 — CID 2372084

IUPAC(Z)-3-(5-bromo-2-ethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide
SMILESCCOc1ccc(Br)cc1/C=C(/C#N)C(=O)Nc1ccccc1I
InChIInChI=1S/C18H14BrIN2O2/c1-2-24-17-8-7-14(19)10-12(17)9-13(11-21)18(23)22-16-6-4-3-5-15(16)20/h3-10H,2H2,1H3,(H,22,23)/b13-9-
InChIKeyRKKARQTUUVJLCT-LCYFTJDESA-N
MW497.13 g/mol
LogP5.00
Rot. Bonds5

About (Z)-3-(5-bromo-2-ethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide

(Z)-3-(5-bromo-2-ethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide (PubChem CID 2372084) has the molecular formula C18H14BrIN2O2 and a molecular weight of 497.13 g/mol. Its IUPAC name is (Z)-3-(5-bromo-2-ethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(5-bromo-2-ethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide
PubChem CID2372084
Molecular FormulaC18H14BrIN2O2
Molecular Weight497.13 g/mol
Exact Mass495.93
IUPAC Name(Z)-3-(5-bromo-2-ethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide
SMILESCCOc1ccc(Br)cc1/C=C(/C#N)C(=O)Nc1ccccc1I
InChIInChI=1S/C18H14BrIN2O2/c1-2-24-17-8-7-14(19)10-12(17)9-13(11-21)18(23)22-16-6-4-3-5-15(16)20/h3-10H,2H2,1H3,(H,22,23)/b13-9-
InChIKeyRKKARQTUUVJLCT-LCYFTJDESA-N
XLogP5.00
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.13
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(Z)-3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide
CID 2372130
3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide
CID 5122125
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 124541092
(Z)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)-N-(2-iodophenyl)prop-2-enamide
CID 75409122
(Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 124660759
(Z)-N-(3-bromophenyl)-3-(5-chloro-2-ethoxyphenyl)-2-cyanoprop-2-enamide
CID 126115348
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 124541091
(Z)-3-[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124602637
(E)-3-[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 6105972
(E)-3-[5-bromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126261845
(E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 126059197
(E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
CID 19229123

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-bromo-2-ethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(5-bromo-2-ethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide (CID 2372084) is (Z)-3-(5-bromo-2-ethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(5-bromo-2-ethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(5-bromo-2-ethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide is CCOc1ccc(Br)cc1/C=C(/C#N)C(=O)Nc1ccccc1I.
What is the InChIKey of (Z)-3-(5-bromo-2-ethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide?
The InChIKey is RKKARQTUUVJLCT-LCYFTJDESA-N. The full InChI is InChI=1S/C18H14BrIN2O2/c1-2-24-17-8-7-14(19)10-12(17)9-13(11-21)18(23)22-16-6-4-3-5-15(16)20/h3-10H,2H2,1H3,(H,22,23)/b13-9-.
What are the key properties of (Z)-3-(5-bromo-2-ethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide?
(Z)-3-(5-bromo-2-ethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide has a molecular weight of 497.13 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-bromo-2-ethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide is sourced from PubChem (CID 2372084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).