(E)-2-(2-bromo-4,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine

C26H28BrNO4 — CID 11813061

IUPAC(E)-2-(2-bromo-4,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine
SMILESCOc1ccc(CN(C)/C(=C/c2cc(OC)c(OC)cc2Br)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H28BrNO4/c1-28(17-18-6-10-21(29-2)11-7-18)24(19-8-12-22(30-3)13-9-19)14-20-15-25(31-4)26(32-5)16-23(20)27/h6-16H,17H2,1-5H3/b24-14+
InChIKeyZUZUJGPASJLUNA-ZVHZXABRSA-N
MW498.42 g/mol
LogP6.11
Rot. Bonds9

About (E)-2-(2-bromo-4,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine

(E)-2-(2-bromo-4,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine (PubChem CID 11813061) has the molecular formula C26H28BrNO4 and a molecular weight of 498.42 g/mol. Its IUPAC name is (E)-2-(2-bromo-4,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine.

Molecular Properties

Compound Name(E)-2-(2-bromo-4,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine
PubChem CID11813061
Molecular FormulaC26H28BrNO4
Molecular Weight498.42 g/mol
Exact Mass497.12
IUPAC Name(E)-2-(2-bromo-4,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine
SMILESCOc1ccc(CN(C)/C(=C/c2cc(OC)c(OC)cc2Br)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H28BrNO4/c1-28(17-18-6-10-21(29-2)11-7-18)24(19-8-12-22(30-3)13-9-19)14-20-15-25(31-4)26(32-5)16-23(20)27/h6-16H,17H2,1-5H3/b24-14+
InChIKeyZUZUJGPASJLUNA-ZVHZXABRSA-N
XLogP6.11
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.42
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine
CID 11248667
(E)-1,2-bis(2-bromo-4,5-dimethoxyphenyl)-N,N-dimethylethenamine
CID 10696748
3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 3834869
3-bromo-4-ethoxy-N-[(4-ethoxyphenyl)methyl]-5-methoxy-N-methylbenzamide
CID 34865376
(2S)-N-benzyl-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methylpropanamide
CID 7643030
4-bromo-3,5-dimethoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide
CID 9090762
4-cyano-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 23508555
1-[(4-methoxyphenyl)methyl]-1,3-dimethylurea
CID 115575178
2-bromo-4-methoxy-N-[2-(4-methoxyphenyl)ethyl]-N-methyl-5-phenylmethoxybenzamide
CID 20568689
(E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 7958598
2-bromo-N-[[4-(dimethylamino)phenyl]methyl]-5-methoxy-N-methylbenzamide
CID 39952387
N-[(4-bromophenyl)methyl]-4-fluoro-3-methoxy-N-methylbenzamide
CID 80960501

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-bromo-4,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine?
The IUPAC name of (E)-2-(2-bromo-4,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine (CID 11813061) is (E)-2-(2-bromo-4,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine.
What is the SMILES notation for (E)-2-(2-bromo-4,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine?
The canonical SMILES for (E)-2-(2-bromo-4,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine is COc1ccc(CN(C)/C(=C/c2cc(OC)c(OC)cc2Br)c2ccc(OC)cc2)cc1.
What is the InChIKey of (E)-2-(2-bromo-4,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine?
The InChIKey is ZUZUJGPASJLUNA-ZVHZXABRSA-N. The full InChI is InChI=1S/C26H28BrNO4/c1-28(17-18-6-10-21(29-2)11-7-18)24(19-8-12-22(30-3)13-9-19)14-20-15-25(31-4)26(32-5)16-23(20)27/h6-16H,17H2,1-5H3/b24-14+.
What are the key properties of (E)-2-(2-bromo-4,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine?
(E)-2-(2-bromo-4,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine has a molecular weight of 498.42 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-bromo-4,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine is sourced from PubChem (CID 11813061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).