(E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one

C21H21BrO5 — CID 24652421

About (E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one

(E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one (PubChem CID 24652421) has the molecular formula C21H21BrO5 and a molecular weight of 433.30 g/mol. Its IUPAC name is (E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
• PubChem CID: 24652421
• Molecular Formula: C21H21BrO5
• Molecular Weight: 433.30 g/mol
• Exact Mass: 432.06
• IUPAC Name: (E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
• SMILES: C=CCOc1c(Br)cc(/C=C/C(=O)c2ccc(O)c(OC)c2)cc1OCC
• InChI: InChI=1S/C21H21BrO5/c1-4-10-27-21-16(22)11-14(12-20(21)26-5-2)6-8-17(23)15-7-9-18(24)19(13-15)25-3/h4,6-9,11-13,24H,1,5,10H2,2-3H3/b8-6+
• InChIKey: WMMRJZMTMJQSQJ-SOFGYWHQSA-N
• XLogP: 5.02
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.30
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one (CID 24652421) is (E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one is C=CCOc1c(Br)cc(/C=C/C(=O)c2ccc(O)c(OC)c2)cc1OCC.

What is the InChIKey of (E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?

The InChIKey is WMMRJZMTMJQSQJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H21BrO5/c1-4-10-27-21-16(22)11-14(12-20(21)26-5-2)6-8-17(23)15-7-9-18(24)19(13-15)25-3/h4,6-9,11-13,24H,1,5,10H2,2-3H3/b8-6+.

What are the key properties of (E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?

(E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 433.30 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 24652421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).