(E)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-phenylprop-2-enamide

C28H26ClN3O4 — CID 126259664

IUPAC(E)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-phenylprop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C28H26ClN3O4/c1-4-35-25-15-20(13-21(16-30)28(34)31-22-8-6-5-7-9-22)14-23(29)27(25)36-17-26(33)32-24-11-10-18(2)12-19(24)3/h5-15H,4,17H2,1-3H3,(H,31,34)(H,32,33)/b21-13+
InChIKeyBMUVHMFEBRREDG-FYJGNVAPSA-N
MW503.99 g/mol
LogP5.92
Rot. Bonds9

About (E)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-phenylprop-2-enamide

(E)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-phenylprop-2-enamide (PubChem CID 126259664) has the molecular formula C28H26ClN3O4 and a molecular weight of 503.99 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-phenylprop-2-enamide
PubChem CID126259664
Molecular FormulaC28H26ClN3O4
Molecular Weight503.99 g/mol
Exact Mass503.16
IUPAC Name(E)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-phenylprop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C28H26ClN3O4/c1-4-35-25-15-20(13-21(16-30)28(34)31-22-8-6-5-7-9-22)14-23(29)27(25)36-17-26(33)32-24-11-10-18(2)12-19(24)3/h5-15H,4,17H2,1-3H3,(H,31,34)(H,32,33)/b21-13+
InChIKeyBMUVHMFEBRREDG-FYJGNVAPSA-N
XLogP5.92
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.99
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126263854
(E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126055938
(E)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126260303
(E)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126262321
(E)-3-[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126231778
(E)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126374811
(E)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126276310
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-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126273197
(E)-3-[3-bromo-5-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126272565
(Z)-3-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126227097
(E)-3-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126060246

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-phenylprop-2-enamide?
The IUPAC name of (E)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-phenylprop-2-enamide (CID 126259664) is (E)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-phenylprop-2-enamide.
What is the SMILES notation for (E)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-phenylprop-2-enamide?
The canonical SMILES for (E)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-phenylprop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1C.
What is the InChIKey of (E)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-phenylprop-2-enamide?
The InChIKey is BMUVHMFEBRREDG-FYJGNVAPSA-N. The full InChI is InChI=1S/C28H26ClN3O4/c1-4-35-25-15-20(13-21(16-30)28(34)31-22-8-6-5-7-9-22)14-23(29)27(25)36-17-26(33)32-24-11-10-18(2)12-19(24)3/h5-15H,4,17H2,1-3H3,(H,31,34)(H,32,33)/b21-13+.
What are the key properties of (E)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-phenylprop-2-enamide?
(E)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-phenylprop-2-enamide has a molecular weight of 503.99 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-phenylprop-2-enamide is sourced from PubChem (CID 126259664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).