(E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C29H25F3IN3O4 — CID 126267667

IUPAC(E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc(I)c1OCC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C29H25F3IN3O4/c1-4-39-25-13-19(11-20(15-34)28(38)35-22-9-6-8-21(14-22)29(30,31)32)12-23(33)27(25)40-16-26(37)36-24-10-5-7-17(2)18(24)3/h5-14H,4,16H2,1-3H3,(H,35,38)(H,36,37)/b20-11+
InChIKeyDHOMSGIMPHQFIU-RGVLZGJSSA-N
MW663.43 g/mol
LogP6.89
Rot. Bonds9

About (E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 126267667) has the molecular formula C29H25F3IN3O4 and a molecular weight of 663.43 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID126267667
Molecular FormulaC29H25F3IN3O4
Molecular Weight663.43 g/mol
Exact Mass663.08
IUPAC Name(E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc(I)c1OCC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C29H25F3IN3O4/c1-4-39-25-13-19(11-20(15-34)28(38)35-22-9-6-8-21(14-22)29(30,31)32)12-23(33)27(25)40-16-26(37)36-24-10-5-7-17(2)18(24)3/h5-14H,4,16H2,1-3H3,(H,35,38)(H,36,37)/b20-11+
InChIKeyDHOMSGIMPHQFIU-RGVLZGJSSA-N
XLogP6.89
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.43
LogP ≤ 56.89
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)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126053155
methyl 2-[4-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxy-6-iodophenoxy]acetate
CID 126243529
(E)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126258245
(E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126262699
(E)-2-cyano-3-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126263051
(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126232200
(Z)-N-(3-chlorophenyl)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]prop-2-enamide
CID 126261510
(E)-N-(3-chlorophenyl)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126050039
2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid
CID 126056535
(E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126085652
(Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126266214
(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 (E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 126267667) is (E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc(I)c1OCC(=O)Nc1cccc(C)c1C.
What is the InChIKey of (E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is DHOMSGIMPHQFIU-RGVLZGJSSA-N. The full InChI is InChI=1S/C29H25F3IN3O4/c1-4-39-25-13-19(11-20(15-34)28(38)35-22-9-6-8-21(14-22)29(30,31)32)12-23(33)27(25)40-16-26(37)36-24-10-5-7-17(2)18(24)3/h5-14H,4,16H2,1-3H3,(H,35,38)(H,36,37)/b20-11+.
What are the key properties of (E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 663.43 g/mol, XLogP of 6.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 126267667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).