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

C18H12Cl2I2N2O2 — CID 4051910

IUPAC2-cyano-N-(3,5-dichlorophenyl)-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
SMILESCCOc1c(I)cc(C=C(C#N)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1I
InChIInChI=1S/C18H12Cl2I2N2O2/c1-2-26-17-15(21)4-10(5-16(17)22)3-11(9-23)18(25)24-14-7-12(19)6-13(20)8-14/h3-8H,2H2,1H3,(H,24,25)
InChIKeyCENGNPGCCBFVQK-UHFFFAOYSA-N
MW613.02 g/mol
LogP6.15
Rot. Bonds5

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

2-cyano-N-(3,5-dichlorophenyl)-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide (PubChem CID 4051910) has the molecular formula C18H12Cl2I2N2O2 and a molecular weight of 613.02 g/mol. Its IUPAC name is 2-cyano-N-(3,5-dichlorophenyl)-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(3,5-dichlorophenyl)-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
PubChem CID4051910
Molecular FormulaC18H12Cl2I2N2O2
Molecular Weight613.02 g/mol
Exact Mass611.84
IUPAC Name2-cyano-N-(3,5-dichlorophenyl)-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
SMILESCCOc1c(I)cc(C=C(C#N)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1I
InChIInChI=1S/C18H12Cl2I2N2O2/c1-2-26-17-15(21)4-10(5-16(17)22)3-11(9-23)18(25)24-14-7-12(19)6-13(20)8-14/h3-8H,2H2,1H3,(H,24,25)
InChIKeyCENGNPGCCBFVQK-UHFFFAOYSA-N
XLogP6.15
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.02
LogP ≤ 56.15
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

N-(4-acetamidophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 5097863
(E)-2-cyano-N-(3,5-dichlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 19174988
(Z)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)-N-(2-iodophenyl)prop-2-enamide
CID 75409122
(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
3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3275049
methyl 2-[[(E)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoyl]amino]benzoate
CID 5293270
(Z)-2-cyano-3-(3,4-diethoxy-5-iodophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 75409075
(E)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126228928
(E)-N-(3-chlorophenyl)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126050039
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]prop-2-enamide
CID 126370412
(Z)-N-(3-chlorophenyl)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]prop-2-enamide
CID 126261510

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3,5-dichlorophenyl)-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(3,5-dichlorophenyl)-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide (CID 4051910) is 2-cyano-N-(3,5-dichlorophenyl)-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(3,5-dichlorophenyl)-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(3,5-dichlorophenyl)-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide is CCOc1c(I)cc(C=C(C#N)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1I.
What is the InChIKey of 2-cyano-N-(3,5-dichlorophenyl)-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide?
The InChIKey is CENGNPGCCBFVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2I2N2O2/c1-2-26-17-15(21)4-10(5-16(17)22)3-11(9-23)18(25)24-14-7-12(19)6-13(20)8-14/h3-8H,2H2,1H3,(H,24,25).
What are the key properties of 2-cyano-N-(3,5-dichlorophenyl)-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide?
2-cyano-N-(3,5-dichlorophenyl)-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide has a molecular weight of 613.02 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3,5-dichlorophenyl)-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide is sourced from PubChem (CID 4051910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).