(E)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide

C28H26BrN3O5 — CID 126384956

IUPAC(E)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)COc2c(Br)cc(/C=C(\C#N)C(=O)Nc3ccc(C)cc3C)cc2OC)cc1
InChIInChI=1S/C28H26BrN3O5/c1-17-5-10-24(18(2)11-17)32-28(34)20(15-30)12-19-13-23(29)27(25(14-19)36-4)37-16-26(33)31-21-6-8-22(35-3)9-7-21/h5-14H,16H2,1-4H3,(H,31,33)(H,32,34)/b20-12+
InChIKeyLZDRKUCJTYAZII-UDWIEESQSA-N
MW564.44 g/mol
LogP5.65
Rot. Bonds9

About (E)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide

(E)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide (PubChem CID 126384956) has the molecular formula C28H26BrN3O5 and a molecular weight of 564.44 g/mol. Its IUPAC name is (E)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
PubChem CID126384956
Molecular FormulaC28H26BrN3O5
Molecular Weight564.44 g/mol
Exact Mass563.11
IUPAC Name(E)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)COc2c(Br)cc(/C=C(\C#N)C(=O)Nc3ccc(C)cc3C)cc2OC)cc1
InChIInChI=1S/C28H26BrN3O5/c1-17-5-10-24(18(2)11-17)32-28(34)20(15-30)12-19-13-23(29)27(25(14-19)36-4)37-16-26(33)31-21-6-8-22(35-3)9-7-21/h5-14H,16H2,1-4H3,(H,31,33)(H,32,34)/b20-12+
InChIKeyLZDRKUCJTYAZII-UDWIEESQSA-N
XLogP5.65
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.44
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(E)-3-[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126061460
(Z)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126387227
(E)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126382850
(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)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126272404
(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)-2-cyano-N-(2,4-dimethylphenyl)-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126013024
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 6214356
(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126232981
(Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 1274448
(E)-3-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126269403
(E)-3-[3-chloro-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126387965

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide (CID 126384956) is (E)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide is COc1ccc(NC(=O)COc2c(Br)cc(/C=C(\C#N)C(=O)Nc3ccc(C)cc3C)cc2OC)cc1.
What is the InChIKey of (E)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The InChIKey is LZDRKUCJTYAZII-UDWIEESQSA-N. The full InChI is InChI=1S/C28H26BrN3O5/c1-17-5-10-24(18(2)11-17)32-28(34)20(15-30)12-19-13-23(29)27(25(14-19)36-4)37-16-26(33)31-21-6-8-22(35-3)9-7-21/h5-14H,16H2,1-4H3,(H,31,33)(H,32,34)/b20-12+.
What are the key properties of (E)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
(E)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide has a molecular weight of 564.44 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 126384956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).