(E)-1-(4-bromophenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one

C26H23BrO3 — CID 19541404

About (E)-1-(4-bromophenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one

(E)-1-(4-bromophenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one (PubChem CID 19541404) has the molecular formula C26H23BrO3 and a molecular weight of 463.37 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(4-bromophenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one
• PubChem CID: 19541404
• Molecular Formula: C26H23BrO3
• Molecular Weight: 463.37 g/mol
• Exact Mass: 462.08
• IUPAC Name: (E)-1-(4-bromophenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one
• SMILES: C=CCc1ccccc1OCc1cc(/C=C/C(=O)c2ccc(Br)cc2)ccc1OC
• InChI: InChI=1S/C26H23BrO3/c1-3-6-21-7-4-5-8-26(21)30-18-22-17-19(10-16-25(22)29-2)9-15-24(28)20-11-13-23(27)14-12-20/h3-5,7-17H,1,6,18H2,2H3/b15-9+
• InChIKey: DQFUAIISEKHVAL-OQLLNIDSSA-N
• XLogP: 6.66
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.37
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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)-1-(4-bromophenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(4-bromophenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one (CID 19541404) is (E)-1-(4-bromophenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(4-bromophenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(4-bromophenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one is C=CCc1ccccc1OCc1cc(/C=C/C(=O)c2ccc(Br)cc2)ccc1OC.

What is the InChIKey of (E)-1-(4-bromophenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one?

The InChIKey is DQFUAIISEKHVAL-OQLLNIDSSA-N. The full InChI is InChI=1S/C26H23BrO3/c1-3-6-21-7-4-5-8-26(21)30-18-22-17-19(10-16-25(22)29-2)9-15-24(28)20-11-13-23(27)14-12-20/h3-5,7-17H,1,6,18H2,2H3/b15-9+.

What are the key properties of (E)-1-(4-bromophenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one?

(E)-1-(4-bromophenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one has a molecular weight of 463.37 g/mol, XLogP of 6.66, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(4-bromophenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19541404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).