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

C28H23F3IN3O4 — CID 126258245

IUPAC(E)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc(I)c1OCC(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C28H23F3IN3O4/c1-16-7-8-23(17(2)9-16)35-25(36)15-39-26-22(32)11-18(12-24(26)38-3)10-19(14-33)27(37)34-21-6-4-5-20(13-21)28(29,30)31/h4-13H,15H2,1-3H3,(H,34,37)(H,35,36)/b19-10+
InChIKeyRXJUTSWAGFBMJE-VXLYETTFSA-N
MW649.41 g/mol
LogP6.50
Rot. Bonds8

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

(E)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 126258245) has the molecular formula C28H23F3IN3O4 and a molecular weight of 649.41 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID126258245
Molecular FormulaC28H23F3IN3O4
Molecular Weight649.41 g/mol
Exact Mass649.07
IUPAC Name(E)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc(I)c1OCC(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C28H23F3IN3O4/c1-16-7-8-23(17(2)9-16)35-25(36)15-39-26-22(32)11-18(12-24(26)38-3)10-19(14-33)27(37)34-21-6-4-5-20(13-21)28(29,30)31/h4-13H,15H2,1-3H3,(H,34,37)(H,35,36)/b19-10+
InChIKeyRXJUTSWAGFBMJE-VXLYETTFSA-N
XLogP6.50
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.41
LogP ≤ 56.50
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-(2,4-dimethylphenyl)-3-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126223579
(E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126267667
(E)-3-[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126055165
(E)-3-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126272281
(Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2350445
methyl 2-[4-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxy-6-iodophenoxy]acetate
CID 126243529
(E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126256554
(Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126266214
(E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126055938
(Z)-2-cyano-3-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 126273009
methyl 4-[[(Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]prop-2-enoyl]amino]benzoate
CID 126261293
(E)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126260303

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 126258245) is (E)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc(I)c1OCC(=O)Nc1ccc(C)cc1C.
What is the InChIKey of (E)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is RXJUTSWAGFBMJE-VXLYETTFSA-N. The full InChI is InChI=1S/C28H23F3IN3O4/c1-16-7-8-23(17(2)9-16)35-25(36)15-39-26-22(32)11-18(12-24(26)38-3)10-19(14-33)27(37)34-21-6-4-5-20(13-21)28(29,30)31/h4-13H,15H2,1-3H3,(H,34,37)(H,35,36)/b19-10+.
What are the key properties of (E)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 649.41 g/mol, XLogP of 6.50, 8 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-(2,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 126258245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).