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

C27H26O4 — CID 54583718

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

(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(2-methylphenyl)prop-2-en-1-one (PubChem CID 54583718) has the molecular formula C27H26O4 and a molecular weight of 414.50 g/mol. Its IUPAC name is (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(2-methylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(2-methylphenyl)prop-2-en-1-one
• PubChem CID: 54583718
• Molecular Formula: C27H26O4
• Molecular Weight: 414.50 g/mol
• Exact Mass: 414.18
• IUPAC Name: (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(2-methylphenyl)prop-2-en-1-one
• SMILES: COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2ccccc2C)cc1
• InChI: InChI=1S/C27H26O4/c1-19-7-5-6-8-24(19)26(28)16-15-25-21(17-23(30-3)18-27(25)31-4)12-9-20-10-13-22(29-2)14-11-20/h5-18H,1-4H3/b12-9+,16-15+
• InChIKey: LTIQDIDHESWGBE-JDHQLRNLSA-N
• XLogP: 6.09
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.50
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(2-methylphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(2-methylphenyl)prop-2-en-1-one (CID 54583718) is (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(2-methylphenyl)prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(2-methylphenyl)prop-2-en-1-one is COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2ccccc2C)cc1.

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

The InChIKey is LTIQDIDHESWGBE-JDHQLRNLSA-N. The full InChI is InChI=1S/C27H26O4/c1-19-7-5-6-8-24(19)26(28)16-15-25-21(17-23(30-3)18-27(25)31-4)12-9-20-10-13-22(29-2)14-11-20/h5-18H,1-4H3/b12-9+,16-15+.

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

(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(2-methylphenyl)prop-2-en-1-one has a molecular weight of 414.50 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 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-(2-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 54583718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).