1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one

C28H26O6 — CID 4203282

About 1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one

1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one (PubChem CID 4203282) has the molecular formula C28H26O6 and a molecular weight of 458.51 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
• PubChem CID: 4203282
• Molecular Formula: C28H26O6
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.17
• IUPAC Name: 1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
• SMILES: COc1ccc(C(=O)C=Cc2cccc(C=CC(=O)c3ccc(OC)cc3OC)c2)c(OC)c1
• InChI: InChI=1S/C28H26O6/c1-31-21-10-12-23(27(17-21)33-3)25(29)14-8-19-6-5-7-20(16-19)9-15-26(30)24-13-11-22(32-2)18-28(24)34-4/h5-18H,1-4H3
• InChIKey: UFBHJDKYSAJELP-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.51
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one?

The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one (CID 4203282) is 1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one.

What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one?

The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one is COc1ccc(C(=O)C=Cc2cccc(C=CC(=O)c3ccc(OC)cc3OC)c2)c(OC)c1.

What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one?

The InChIKey is UFBHJDKYSAJELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O6/c1-31-21-10-12-23(27(17-21)33-3)25(29)14-8-19-6-5-7-20(16-19)9-15-26(30)24-13-11-22(32-2)18-28(24)34-4/h5-18H,1-4H3.

What are the key properties of 1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one?

1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one has a molecular weight of 458.51 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 4203282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).