1-[4-hydroxy-3-[1-(2-hydroxyphenyl)-1,3-dioxobutan-2-yl]oxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

C30H26O9 — CID 67304318

About 1-[4-hydroxy-3-[1-(2-hydroxyphenyl)-1,3-dioxobutan-2-yl]oxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

1-[4-hydroxy-3-[1-(2-hydroxyphenyl)-1,3-dioxobutan-2-yl]oxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 67304318) has the molecular formula C30H26O9 and a molecular weight of 530.53 g/mol. Its IUPAC name is 1-[4-hydroxy-3-[1-(2-hydroxyphenyl)-1,3-dioxobutan-2-yl]oxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

• Compound Name: 1-[4-hydroxy-3-[1-(2-hydroxyphenyl)-1,3-dioxobutan-2-yl]oxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
• PubChem CID: 67304318
• Molecular Formula: C30H26O9
• Molecular Weight: 530.53 g/mol
• Exact Mass: 530.16
• IUPAC Name: 1-[4-hydroxy-3-[1-(2-hydroxyphenyl)-1,3-dioxobutan-2-yl]oxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
• SMILES: COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC(C(C)=O)C(=O)c3ccccc3O)c2)ccc1O
• InChI: InChI=1S/C30H26O9/c1-18(31)30(29(37)23-5-3-4-6-24(23)34)39-28-16-20(10-14-26(28)36)8-12-22(33)17-21(32)11-7-19-9-13-25(35)27(15-19)38-2/h3-16,30,34-36H,17H2,1-2H3
• InChIKey: CBWSGZVPXHMPTH-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 147.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.53
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-hydroxy-3-[1-(2-hydroxyphenyl)-1,3-dioxobutan-2-yl]oxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?

The IUPAC name of 1-[4-hydroxy-3-[1-(2-hydroxyphenyl)-1,3-dioxobutan-2-yl]oxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione (CID 67304318) is 1-[4-hydroxy-3-[1-(2-hydroxyphenyl)-1,3-dioxobutan-2-yl]oxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione.

What is the SMILES notation for 1-[4-hydroxy-3-[1-(2-hydroxyphenyl)-1,3-dioxobutan-2-yl]oxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?

The canonical SMILES for 1-[4-hydroxy-3-[1-(2-hydroxyphenyl)-1,3-dioxobutan-2-yl]oxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione is COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC(C(C)=O)C(=O)c3ccccc3O)c2)ccc1O.

What is the InChIKey of 1-[4-hydroxy-3-[1-(2-hydroxyphenyl)-1,3-dioxobutan-2-yl]oxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?

The InChIKey is CBWSGZVPXHMPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O9/c1-18(31)30(29(37)23-5-3-4-6-24(23)34)39-28-16-20(10-14-26(28)36)8-12-22(33)17-21(32)11-7-19-9-13-25(35)27(15-19)38-2/h3-16,30,34-36H,17H2,1-2H3.

What are the key properties of 1-[4-hydroxy-3-[1-(2-hydroxyphenyl)-1,3-dioxobutan-2-yl]oxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?

1-[4-hydroxy-3-[1-(2-hydroxyphenyl)-1,3-dioxobutan-2-yl]oxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 530.53 g/mol, XLogP of 4.29, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-hydroxy-3-[1-(2-hydroxyphenyl)-1,3-dioxobutan-2-yl]oxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 67304318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).