3-(2,4-dimethoxy-5-propylphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one

C23H26O4 — CID 54402984

About 3-(2,4-dimethoxy-5-propylphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one

3-(2,4-dimethoxy-5-propylphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one (PubChem CID 54402984) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-(2,4-dimethoxy-5-propylphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(2,4-dimethoxy-5-propylphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
• PubChem CID: 54402984
• Molecular Formula: C23H26O4
• Molecular Weight: 366.46 g/mol
• Exact Mass: 366.18
• IUPAC Name: 3-(2,4-dimethoxy-5-propylphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
• SMILES: C=CCOc1ccc(C(=O)C=Cc2cc(CCC)c(OC)cc2OC)cc1
• InChI: InChI=1S/C23H26O4/c1-5-7-18-15-19(23(26-4)16-22(18)25-3)10-13-21(24)17-8-11-20(12-9-17)27-14-6-2/h6,8-13,15-16H,2,5,7,14H2,1,3-4H3
• InChIKey: VOTBSDGJBRIWNT-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.46
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 3-(2,4-dimethoxy-5-propylphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one?

The IUPAC name of 3-(2,4-dimethoxy-5-propylphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one (CID 54402984) is 3-(2,4-dimethoxy-5-propylphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for 3-(2,4-dimethoxy-5-propylphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one?

The canonical SMILES for 3-(2,4-dimethoxy-5-propylphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one is C=CCOc1ccc(C(=O)C=Cc2cc(CCC)c(OC)cc2OC)cc1.

What is the InChIKey of 3-(2,4-dimethoxy-5-propylphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one?

The InChIKey is VOTBSDGJBRIWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O4/c1-5-7-18-15-19(23(26-4)16-22(18)25-3)10-13-21(24)17-8-11-20(12-9-17)27-14-6-2/h6,8-13,15-16H,2,5,7,14H2,1,3-4H3.

What are the key properties of 3-(2,4-dimethoxy-5-propylphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one?

3-(2,4-dimethoxy-5-propylphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one has a molecular weight of 366.46 g/mol, XLogP of 5.12, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dimethoxy-5-propylphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 54402984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).