(Z)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide

C26H21BrN4O6 — CID 126260281

IUPAC(Z)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc(Br)c1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C26H21BrN4O6/c1-16-6-3-4-9-22(16)30-24(32)15-37-25-21(27)11-17(12-23(25)36-2)10-18(14-28)26(33)29-19-7-5-8-20(13-19)31(34)35/h3-13H,15H2,1-2H3,(H,29,33)(H,30,32)/b18-10-
InChIKeyDBCFHZJXCCWKKL-ZDLGFXPLSA-N
MW565.38 g/mol
LogP5.24
Rot. Bonds9

About (Z)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide

(Z)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 126260281) has the molecular formula C26H21BrN4O6 and a molecular weight of 565.38 g/mol. Its IUPAC name is (Z)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
PubChem CID126260281
Molecular FormulaC26H21BrN4O6
Molecular Weight565.38 g/mol
Exact Mass564.06
IUPAC Name(Z)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc(Br)c1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C26H21BrN4O6/c1-16-6-3-4-9-22(16)30-24(32)15-37-25-21(27)11-17(12-23(25)36-2)10-18(14-28)26(33)29-19-7-5-8-20(13-19)31(34)35/h3-13H,15H2,1-2H3,(H,29,33)(H,30,32)/b18-10-
InChIKeyDBCFHZJXCCWKKL-ZDLGFXPLSA-N
XLogP5.24
TPSA143.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.38
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126274742
(Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126261637
(E)-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126266518
(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-bromo-5-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126272565
2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126267003
(Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 126382809
(Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126274124
(Z)-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126254886
(Z)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 126272299
(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126257759
(E)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126262321

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide (CID 126260281) is (Z)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc(Br)c1OCC(=O)Nc1ccccc1C.
What is the InChIKey of (Z)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is DBCFHZJXCCWKKL-ZDLGFXPLSA-N. The full InChI is InChI=1S/C26H21BrN4O6/c1-16-6-3-4-9-22(16)30-24(32)15-37-25-21(27)11-17(12-23(25)36-2)10-18(14-28)26(33)29-19-7-5-8-20(13-19)31(34)35/h3-13H,15H2,1-2H3,(H,29,33)(H,30,32)/b18-10-.
What are the key properties of (Z)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
(Z)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 565.38 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 126260281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).