(Z)-3-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide

C30H30BrN3O4 — CID 126256108

IUPAC(Z)-3-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(C)c2C)cc(Br)c1OCC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C30H30BrN3O4/c1-6-37-27-15-22(13-23(16-32)30(36)34-26-9-7-8-19(3)21(26)5)14-25(31)29(27)38-17-28(35)33-24-11-10-18(2)20(4)12-24/h7-15H,6,17H2,1-5H3,(H,33,35)(H,34,36)/b23-13-
InChIKeyJXNMKVLEWJATGR-QRVIBDJDSA-N
MW576.49 g/mol
LogP6.64
Rot. Bonds9

About (Z)-3-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide

(Z)-3-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide (PubChem CID 126256108) has the molecular formula C30H30BrN3O4 and a molecular weight of 576.49 g/mol. Its IUPAC name is (Z)-3-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
PubChem CID126256108
Molecular FormulaC30H30BrN3O4
Molecular Weight576.49 g/mol
Exact Mass575.14
IUPAC Name(Z)-3-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(C)c2C)cc(Br)c1OCC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C30H30BrN3O4/c1-6-37-27-15-22(13-23(16-32)30(36)34-26-9-7-8-19(3)21(26)5)14-25(31)29(27)38-17-28(35)33-24-11-10-18(2)20(4)12-24/h7-15H,6,17H2,1-5H3,(H,33,35)(H,34,36)/b23-13-
InChIKeyJXNMKVLEWJATGR-QRVIBDJDSA-N
XLogP6.64
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.49
LogP ≤ 56.64
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-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126387227
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126053155
(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-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126272565
(E)-3-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126051303
(Z)-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126254886
(E)-3-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126060246
(E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 126229838
(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126261809
(E)-3-[3-bromo-5-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 126262465
(Z)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126379495
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dibromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126275379

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide (CID 126256108) is (Z)-3-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(C)c2C)cc(Br)c1OCC(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of (Z)-3-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The InChIKey is JXNMKVLEWJATGR-QRVIBDJDSA-N. The full InChI is InChI=1S/C30H30BrN3O4/c1-6-37-27-15-22(13-23(16-32)30(36)34-26-9-7-8-19(3)21(26)5)14-25(31)29(27)38-17-28(35)33-24-11-10-18(2)20(4)12-24/h7-15H,6,17H2,1-5H3,(H,33,35)(H,34,36)/b23-13-.
What are the key properties of (Z)-3-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
(Z)-3-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide has a molecular weight of 576.49 g/mol, XLogP of 6.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 126256108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).