(E)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide

C27H23Br2N3O3 — CID 126263660

IUPAC(E)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C/c2cc(Br)c(OCC(=O)Nc3cc(C)ccc3C)c(Br)c2)c1
InChIInChI=1S/C27H23Br2N3O3/c1-16-5-4-6-21(9-16)31-27(34)20(14-30)11-19-12-22(28)26(23(29)13-19)35-15-25(33)32-24-10-17(2)7-8-18(24)3/h4-13H,15H2,1-3H3,(H,31,34)(H,32,33)/b20-11+
InChIKeyRRRWGUZHIPTMOE-RGVLZGJSSA-N
MW597.31 g/mol
LogP6.70
Rot. Bonds7

About (E)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide

(E)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide (PubChem CID 126263660) has the molecular formula C27H23Br2N3O3 and a molecular weight of 597.31 g/mol. Its IUPAC name is (E)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
PubChem CID126263660
Molecular FormulaC27H23Br2N3O3
Molecular Weight597.31 g/mol
Exact Mass595.01
IUPAC Name(E)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C/c2cc(Br)c(OCC(=O)Nc3cc(C)ccc3C)c(Br)c2)c1
InChIInChI=1S/C27H23Br2N3O3/c1-16-5-4-6-21(9-16)31-27(34)20(14-30)11-19-12-22(28)26(23(29)13-19)35-15-25(33)32-24-10-17(2)7-8-18(24)3/h4-13H,15H2,1-3H3,(H,31,34)(H,32,33)/b20-11+
InChIKeyRRRWGUZHIPTMOE-RGVLZGJSSA-N
XLogP6.70
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.31
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126261637
methyl 4-[[(Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126264814
(E)-3-[3-bromo-5-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126272565
(E)-3-[3-bromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126274075
(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-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126269403
(Z)-3-[3-chloro-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 126262836
(Z)-2-cyano-3-[3,5-dichloro-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126255685
(E)-3-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126051303
(Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126262403
(E)-2-cyano-3-(3,5-dibromo-4-propoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 126051069
(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)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide (CID 126263660) is (E)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide is Cc1cccc(NC(=O)/C(C#N)=C/c2cc(Br)c(OCC(=O)Nc3cc(C)ccc3C)c(Br)c2)c1.
What is the InChIKey of (E)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide?
The InChIKey is RRRWGUZHIPTMOE-RGVLZGJSSA-N. The full InChI is InChI=1S/C27H23Br2N3O3/c1-16-5-4-6-21(9-16)31-27(34)20(14-30)11-19-12-22(28)26(23(29)13-19)35-15-25(33)32-24-10-17(2)7-8-18(24)3/h4-13H,15H2,1-3H3,(H,31,34)(H,32,33)/b20-11+.
What are the key properties of (E)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide?
(E)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide has a molecular weight of 597.31 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 126263660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).