(E)-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide

C21H18I2N2O2 — CID 98060886

IUPAC(E)-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
SMILESC=CCOc1c(I)cc(/C=C(\C#N)C(=O)Nc2cc(C)ccc2C)cc1I
InChIInChI=1S/C21H18I2N2O2/c1-4-7-27-20-17(22)10-15(11-18(20)23)9-16(12-24)21(26)25-19-8-13(2)5-6-14(19)3/h4-6,8-11H,1,7H2,2-3H3,(H,25,26)/b16-9+
InChIKeyHOROYLHUUHWLRS-CXUHLZMHSA-N
MW584.20 g/mol
LogP5.62
Rot. Bonds6

About (E)-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide

(E)-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide (PubChem CID 98060886) has the molecular formula C21H18I2N2O2 and a molecular weight of 584.20 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
PubChem CID98060886
Molecular FormulaC21H18I2N2O2
Molecular Weight584.20 g/mol
Exact Mass583.95
IUPAC Name(E)-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
SMILESC=CCOc1c(I)cc(/C=C(\C#N)C(=O)Nc2cc(C)ccc2C)cc1I
InChIInChI=1S/C21H18I2N2O2/c1-4-7-27-20-17(22)10-15(11-18(20)23)9-16(12-24)21(26)25-19-8-13(2)5-6-14(19)3/h4-6,8-11H,1,7H2,2-3H3,(H,25,26)/b16-9+
InChIKeyHOROYLHUUHWLRS-CXUHLZMHSA-N
XLogP5.62
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.20
LogP ≤ 55.62
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 124529656
(Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 98098384
(Z)-N-carbamoyl-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)prop-2-enamide
CID 126244146
(E)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 94846074
(Z)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)-N-(2-iodophenyl)prop-2-enamide
CID 75409122
(E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(3,4-dimethylphenyl)prop-2-enamide
CID 94845960
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 92896782
(E)-2-cyano-3-(3,5-dichloro-2-prop-2-enoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126049780
(E)-3-(3-bromophenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 6087648
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126223579
3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3275049
N-(4-acetamidophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 5097863

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide (CID 98060886) is (E)-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide is C=CCOc1c(I)cc(/C=C(\C#N)C(=O)Nc2cc(C)ccc2C)cc1I.
What is the InChIKey of (E)-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide?
The InChIKey is HOROYLHUUHWLRS-CXUHLZMHSA-N. The full InChI is InChI=1S/C21H18I2N2O2/c1-4-7-27-20-17(22)10-15(11-18(20)23)9-16(12-24)21(26)25-19-8-13(2)5-6-14(19)3/h4-6,8-11H,1,7H2,2-3H3,(H,25,26)/b16-9+.
What are the key properties of (E)-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide?
(E)-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide has a molecular weight of 584.20 g/mol, XLogP of 5.62, 6 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-diiodo-4-prop-2-enoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 98060886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).