1-[4-(3-(18F)fluoropropoxy)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

C24H25FO6 — CID 91543491

About 1-[4-(3-(18F)fluoropropoxy)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

1-[4-(3-(18F)fluoropropoxy)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 91543491) has the molecular formula C24H25FO6 and a molecular weight of 427.46 g/mol. Its IUPAC name is 1-[4-(3-(18F)fluoropropoxy)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

• Compound Name: 1-[4-(3-(18F)fluoropropoxy)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
• PubChem CID: 91543491
• Molecular Formula: C24H25FO6
• Molecular Weight: 427.46 g/mol
• Exact Mass: 427.17
• IUPAC Name: 1-[4-(3-(18F)fluoropropoxy)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
• SMILES: COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OCCC[18F])c(OC)c2)ccc1O
• InChI: InChI=1S/C24H25FO6/c1-29-23-14-17(6-10-21(23)28)4-8-19(26)16-20(27)9-5-18-7-11-22(24(15-18)30-2)31-13-3-12-25/h4-11,14-15,28H,3,12-13,16H2,1-2H3/i25-1
• InChIKey: BXGRGARBEDORTD-FNNGWQQSSA-N
• XLogP: 4.40
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.46
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-(18F)fluoropropoxy)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?

The IUPAC name of 1-[4-(3-(18F)fluoropropoxy)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione (CID 91543491) is 1-[4-(3-(18F)fluoropropoxy)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione.

What is the SMILES notation for 1-[4-(3-(18F)fluoropropoxy)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?

The canonical SMILES for 1-[4-(3-(18F)fluoropropoxy)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione is COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OCCC[18F])c(OC)c2)ccc1O.

What is the InChIKey of 1-[4-(3-(18F)fluoropropoxy)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?

The InChIKey is BXGRGARBEDORTD-FNNGWQQSSA-N. The full InChI is InChI=1S/C24H25FO6/c1-29-23-14-17(6-10-21(23)28)4-8-19(26)16-20(27)9-5-18-7-11-22(24(15-18)30-2)31-13-3-12-25/h4-11,14-15,28H,3,12-13,16H2,1-2H3/i25-1.

What are the key properties of 1-[4-(3-(18F)fluoropropoxy)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?

1-[4-(3-(18F)fluoropropoxy)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 427.46 g/mol, XLogP of 4.40, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-(18F)fluoropropoxy)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 91543491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).