(Z)-N-(3-chlorophenyl)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]prop-2-enamide

C28H25ClIN3O4 — CID 126261510

IUPAC(Z)-N-(3-chlorophenyl)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2)cc(I)c1OCC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C28H25ClIN3O4/c1-4-36-25-13-19(11-20(15-31)28(35)33-22-7-5-6-21(29)14-22)12-24(30)27(25)37-16-26(34)32-23-9-8-17(2)18(3)10-23/h5-14H,4,16H2,1-3H3,(H,32,34)(H,33,35)/b20-11-
InChIKeyHHYVUHMFXDBKJL-JAIQZWGSSA-N
MW629.88 g/mol
LogP6.52
Rot. Bonds9

About (Z)-N-(3-chlorophenyl)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]prop-2-enamide

(Z)-N-(3-chlorophenyl)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]prop-2-enamide (PubChem CID 126261510) has the molecular formula C28H25ClIN3O4 and a molecular weight of 629.88 g/mol. Its IUPAC name is (Z)-N-(3-chlorophenyl)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chlorophenyl)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]prop-2-enamide
PubChem CID126261510
Molecular FormulaC28H25ClIN3O4
Molecular Weight629.88 g/mol
Exact Mass629.06
IUPAC Name(Z)-N-(3-chlorophenyl)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2)cc(I)c1OCC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C28H25ClIN3O4/c1-4-36-25-13-19(11-20(15-31)28(35)33-22-7-5-6-21(29)14-22)12-24(30)27(25)37-16-26(34)32-23-9-8-17(2)18(3)10-23/h5-14H,4,16H2,1-3H3,(H,32,34)(H,33,35)/b20-11-
InChIKeyHHYVUHMFXDBKJL-JAIQZWGSSA-N
XLogP6.52
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.88
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(E)-N-(3-chlorophenyl)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126050039
(E)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126228928
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]prop-2-enamide
CID 126370412
(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126267842
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126053155
(Z)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]-N-(4-methylphenyl)prop-2-enamide
CID 126370868
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126225672
(E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126262699
(E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126055938
(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126257759
(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 126276954
(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126264131

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chlorophenyl)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]prop-2-enamide?
The IUPAC name of (Z)-N-(3-chlorophenyl)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]prop-2-enamide (CID 126261510) is (Z)-N-(3-chlorophenyl)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chlorophenyl)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chlorophenyl)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2)cc(I)c1OCC(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of (Z)-N-(3-chlorophenyl)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]prop-2-enamide?
The InChIKey is HHYVUHMFXDBKJL-JAIQZWGSSA-N. The full InChI is InChI=1S/C28H25ClIN3O4/c1-4-36-25-13-19(11-20(15-31)28(35)33-22-7-5-6-21(29)14-22)12-24(30)27(25)37-16-26(34)32-23-9-8-17(2)18(3)10-23/h5-14H,4,16H2,1-3H3,(H,32,34)(H,33,35)/b20-11-.
What are the key properties of (Z)-N-(3-chlorophenyl)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]prop-2-enamide?
(Z)-N-(3-chlorophenyl)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]prop-2-enamide has a molecular weight of 629.88 g/mol, XLogP of 6.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chlorophenyl)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]prop-2-enamide is sourced from PubChem (CID 126261510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).