(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one

C28H28O5 — CID 54583562

About (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one

(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one (PubChem CID 54583562) has the molecular formula C28H28O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
• PubChem CID: 54583562
• Molecular Formula: C28H28O5
• Molecular Weight: 444.53 g/mol
• Exact Mass: 444.19
• IUPAC Name: (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
• SMILES: CCOc1ccc(C(=O)/C=C/c2c(/C=C/c3ccc(OC)cc3)cc(OC)cc2OC)cc1
• InChI: InChI=1S/C28H28O5/c1-5-33-24-14-10-21(11-15-24)27(29)17-16-26-22(18-25(31-3)19-28(26)32-4)9-6-20-7-12-23(30-2)13-8-20/h6-19H,5H2,1-4H3/b9-6+,17-16+
• InChIKey: YUCCVIOMAUWSKV-OUWLFTCQSA-N
• XLogP: 6.18
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.53
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one (CID 54583562) is (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one is CCOc1ccc(C(=O)/C=C/c2c(/C=C/c3ccc(OC)cc3)cc(OC)cc2OC)cc1.

What is the InChIKey of (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one?

The InChIKey is YUCCVIOMAUWSKV-OUWLFTCQSA-N. The full InChI is InChI=1S/C28H28O5/c1-5-33-24-14-10-21(11-15-24)27(29)17-16-26-22(18-25(31-3)19-28(26)32-4)9-6-20-7-12-23(30-2)13-8-20/h6-19H,5H2,1-4H3/b9-6+,17-16+.

What are the key properties of (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one?

(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one has a molecular weight of 444.53 g/mol, XLogP of 6.18, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 54583562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).