(Z)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide

C18H14I2N2O3 — CID 75409094

IUPAC(Z)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2ccccc2I)cc(I)c1OC
InChIInChI=1S/C18H14I2N2O3/c1-24-16-9-11(8-14(20)17(16)25-2)7-12(10-21)18(23)22-15-6-4-3-5-13(15)19/h3-9H,1-2H3,(H,22,23)/b12-7-
InChIKeyHDSCOGSLEWFIPF-GHXNOFRVSA-N
MW560.13 g/mol
LogP4.46
Rot. Bonds5

About (Z)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide

(Z)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide (PubChem CID 75409094) has the molecular formula C18H14I2N2O3 and a molecular weight of 560.13 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide
PubChem CID75409094
Molecular FormulaC18H14I2N2O3
Molecular Weight560.13 g/mol
Exact Mass559.91
IUPAC Name(Z)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2ccccc2I)cc(I)c1OC
InChIInChI=1S/C18H14I2N2O3/c1-24-16-9-11(8-14(20)17(16)25-2)7-12(10-21)18(23)22-15-6-4-3-5-13(15)19/h3-9H,1-2H3,(H,22,23)/b12-7-
InChIKeyHDSCOGSLEWFIPF-GHXNOFRVSA-N
XLogP4.46
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.13
LogP ≤ 54.46
H-Bond Donors ≤ 51
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

(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide
CID 2371174
2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 3692436
(Z)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)-N-(2-iodophenyl)prop-2-enamide
CID 75409122
(Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide
CID 126393474
2-cyano-N-(4-hydroxyphenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide
CID 2865549
(Z)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 75409092
(E)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 1274762
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 124529656
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(2-bromophenyl)-2-cyanoprop-2-enamide
CID 2885439
(Z)-2-cyano-3-(2-iodophenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 2688799
(Z)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 2275542
methyl 4-[[(E)-3-[4-(benzenesulfonyloxy)-3-iodo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126077374

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide (CID 75409094) is (Z)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2ccccc2I)cc(I)c1OC.
What is the InChIKey of (Z)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide?
The InChIKey is HDSCOGSLEWFIPF-GHXNOFRVSA-N. The full InChI is InChI=1S/C18H14I2N2O3/c1-24-16-9-11(8-14(20)17(16)25-2)7-12(10-21)18(23)22-15-6-4-3-5-13(15)19/h3-9H,1-2H3,(H,22,23)/b12-7-.
What are the key properties of (Z)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide?
(Z)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide has a molecular weight of 560.13 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide is sourced from PubChem (CID 75409094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).