(E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]prop-2-enamide;(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoic acid;2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine

C52H54Br2N2O9 — CID 158149952

About (E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]prop-2-enamide;(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoic acid;2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine

(E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]prop-2-enamide;(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoic acid;2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine (PubChem CID 158149952) has the molecular formula C52H54Br2N2O9 and a molecular weight of 1010.82 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]prop-2-enamide;(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoic acid;2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine.

Molecular Properties

• Compound Name: (E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]prop-2-enamide;(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoic acid;2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine
• PubChem CID: 158149952
• Molecular Formula: C52H54Br2N2O9
• Molecular Weight: 1010.82 g/mol
• Exact Mass: 1008.22
• IUPAC Name: (E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]prop-2-enamide;(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoic acid;2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine
• SMILES: COc1ccc(/C=C/C(=O)NCCc2ccc(OC)c(OCc3ccccc3)c2)cc1Br.COc1ccc(/C=C/C(=O)O)cc1Br.COc1ccc(CCN)cc1OCc1ccccc1
• InChI: InChI=1S/C26H26BrNO4.C16H19NO2.C10H9BrO3/c1-30-23-11-8-19(16-22(23)27)10-13-26(29)28-15-14-20-9-12-24(31-2)25(17-20)32-18-21-6-4-3-5-7-21;1-18-15-8-7-13(9-10-17)11-16(15)19-12-14-5-3-2-4-6-14;1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h3-13,16-17H,14-15,18H2,1-2H3,(H,28,29);2-8,11H,9-10,12,17H2,1H3;2-6H,1H3,(H,12,13)/b13-10+;;5-3+
• InChIKey: FUZFOPGAHPQWJD-ILQODBEOSA-N
• XLogP: 10.75
• TPSA: 147.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.82
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]prop-2-enamide;(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoic acid;2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine?

The IUPAC name of (E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]prop-2-enamide;(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoic acid;2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine (CID 158149952) is (E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]prop-2-enamide;(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoic acid;2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine.

What is the SMILES notation for (E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]prop-2-enamide;(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoic acid;2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine?

The canonical SMILES for (E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]prop-2-enamide;(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoic acid;2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine is COc1ccc(/C=C/C(=O)NCCc2ccc(OC)c(OCc3ccccc3)c2)cc1Br.COc1ccc(/C=C/C(=O)O)cc1Br.COc1ccc(CCN)cc1OCc1ccccc1.

What is the InChIKey of (E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]prop-2-enamide;(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoic acid;2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine?

The InChIKey is FUZFOPGAHPQWJD-ILQODBEOSA-N. The full InChI is InChI=1S/C26H26BrNO4.C16H19NO2.C10H9BrO3/c1-30-23-11-8-19(16-22(23)27)10-13-26(29)28-15-14-20-9-12-24(31-2)25(17-20)32-18-21-6-4-3-5-7-21;1-18-15-8-7-13(9-10-17)11-16(15)19-12-14-5-3-2-4-6-14;1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h3-13,16-17H,14-15,18H2,1-2H3,(H,28,29);2-8,11H,9-10,12,17H2,1H3;2-6H,1H3,(H,12,13)/b13-10+;;5-3+.

What are the key properties of (E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]prop-2-enamide;(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoic acid;2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine?

(E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]prop-2-enamide;(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoic acid;2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine has a molecular weight of 1010.82 g/mol, XLogP of 10.75, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]prop-2-enamide;(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoic acid;2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine is sourced from PubChem (CID 158149952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).