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

C18H13I3N2O2 — CID 75409122

IUPAC(Z)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)-N-(2-iodophenyl)prop-2-enamide
SMILESCCOc1c(I)cc(/C=C(/C#N)C(=O)Nc2ccccc2I)cc1I
InChIInChI=1S/C18H13I3N2O2/c1-2-25-17-14(20)8-11(9-15(17)21)7-12(10-22)18(24)23-16-6-4-3-5-13(16)19/h3-9H,2H2,1H3,(H,23,24)/b12-7-
InChIKeyRWORPWLOCGYBQS-GHXNOFRVSA-N
MW670.03 g/mol
LogP5.44
Rot. Bonds5

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

(Z)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)-N-(2-iodophenyl)prop-2-enamide (PubChem CID 75409122) has the molecular formula C18H13I3N2O2 and a molecular weight of 670.03 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)-N-(2-iodophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)-N-(2-iodophenyl)prop-2-enamide
PubChem CID75409122
Molecular FormulaC18H13I3N2O2
Molecular Weight670.03 g/mol
Exact Mass669.81
IUPAC Name(Z)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)-N-(2-iodophenyl)prop-2-enamide
SMILESCCOc1c(I)cc(/C=C(/C#N)C(=O)Nc2ccccc2I)cc1I
InChIInChI=1S/C18H13I3N2O2/c1-2-25-17-14(20)8-11(9-15(17)21)7-12(10-22)18(24)23-16-6-4-3-5-13(16)19/h3-9H,2H2,1H3,(H,23,24)/b12-7-
InChIKeyRWORPWLOCGYBQS-GHXNOFRVSA-N
XLogP5.44
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.03
LogP ≤ 55.44
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

methyl 2-[[(E)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoyl]amino]benzoate
CID 5293270
(Z)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide
CID 75409094
N-(4-acetamidophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 5097863
2-cyano-N-(3,5-dichlorophenyl)-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 4051910
(Z)-N-carbamoyl-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 126261926
(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 75409174
(Z)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 75409092
(Z)-3-(5-bromo-2-ethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide
CID 2372084
(Z)-2-cyano-3-(3,5-dibromo-4-phenylmethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide
CID 75409128
(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide
CID 2371174
2-cyano-3-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-N-(2-fluorophenyl)prop-2-enamide
CID 4607404
(Z)-2-cyano-N-(2-iodophenyl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 2372108

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)-N-(2-iodophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)-N-(2-iodophenyl)prop-2-enamide (CID 75409122) is (Z)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)-N-(2-iodophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)-N-(2-iodophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)-N-(2-iodophenyl)prop-2-enamide is CCOc1c(I)cc(/C=C(/C#N)C(=O)Nc2ccccc2I)cc1I.
What is the InChIKey of (Z)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)-N-(2-iodophenyl)prop-2-enamide?
The InChIKey is RWORPWLOCGYBQS-GHXNOFRVSA-N. The full InChI is InChI=1S/C18H13I3N2O2/c1-2-25-17-14(20)8-11(9-15(17)21)7-12(10-22)18(24)23-16-6-4-3-5-13(16)19/h3-9H,2H2,1H3,(H,23,24)/b12-7-.
What are the key properties of (Z)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)-N-(2-iodophenyl)prop-2-enamide?
(Z)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)-N-(2-iodophenyl)prop-2-enamide has a molecular weight of 670.03 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)-N-(2-iodophenyl)prop-2-enamide is sourced from PubChem (CID 75409122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).