(E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one

C24H21BrO5 — CID 19566786

About (E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one

(E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one (PubChem CID 19566786) has the molecular formula C24H21BrO5 and a molecular weight of 469.33 g/mol. Its IUPAC name is (E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
• PubChem CID: 19566786
• Molecular Formula: C24H21BrO5
• Molecular Weight: 469.33 g/mol
• Exact Mass: 468.06
• IUPAC Name: (E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
• SMILES: COc1cc(C(=O)/C=C/c2ccc(OC)c(COc3cccc(Br)c3)c2)ccc1O
• InChI: InChI=1S/C24H21BrO5/c1-28-23-11-7-16(12-18(23)15-30-20-5-3-4-19(25)14-20)6-9-21(26)17-8-10-22(27)24(13-17)29-2/h3-14,27H,15H2,1-2H3/b9-6+
• InChIKey: DWIYIRDUKXJKCG-RMKNXTFCSA-N
• XLogP: 5.65
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.33
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one (CID 19566786) is (E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2ccc(OC)c(COc3cccc(Br)c3)c2)ccc1O.

What is the InChIKey of (E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?

The InChIKey is DWIYIRDUKXJKCG-RMKNXTFCSA-N. The full InChI is InChI=1S/C24H21BrO5/c1-28-23-11-7-16(12-18(23)15-30-20-5-3-4-19(25)14-20)6-9-21(26)17-8-10-22(27)24(13-17)29-2/h3-14,27H,15H2,1-2H3/b9-6+.

What are the key properties of (E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?

(E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 469.33 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19566786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).