7-butoxy-2-(3,4-dibutoxyphenyl)-5-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]chromen-4-one

C33H48O7Si — CID 90315491

About 7-butoxy-2-(3,4-dibutoxyphenyl)-5-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]chromen-4-one

7-butoxy-2-(3,4-dibutoxyphenyl)-5-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]chromen-4-one (PubChem CID 90315491) has the molecular formula C33H48O7Si and a molecular weight of 584.83 g/mol. Its IUPAC name is 7-butoxy-2-(3,4-dibutoxyphenyl)-5-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]chromen-4-one.

Molecular Properties

• Compound Name: 7-butoxy-2-(3,4-dibutoxyphenyl)-5-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]chromen-4-one
• PubChem CID: 90315491
• Molecular Formula: C33H48O7Si
• Molecular Weight: 584.83 g/mol
• Exact Mass: 584.32
• IUPAC Name: 7-butoxy-2-(3,4-dibutoxyphenyl)-5-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]chromen-4-one
• SMILES: CCCCOc1cc(O)c2c(=O)c(CC(C)(C)[Si](C)(C)O)c(-c3ccc(OCCCC)c(OCCCC)c3)oc2c1
• InChI: InChI=1S/C33H48O7Si/c1-8-11-16-37-24-20-26(34)30-29(21-24)40-32(25(31(30)35)22-33(4,5)41(6,7)36)23-14-15-27(38-17-12-9-2)28(19-23)39-18-13-10-3/h14-15,19-21,34,36H,8-13,16-18,22H2,1-7H3
• InChIKey: XJHRQFYHQFYKTK-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.83
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-butoxy-2-(3,4-dibutoxyphenyl)-5-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]chromen-4-one?

The IUPAC name of 7-butoxy-2-(3,4-dibutoxyphenyl)-5-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]chromen-4-one (CID 90315491) is 7-butoxy-2-(3,4-dibutoxyphenyl)-5-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]chromen-4-one.

What is the SMILES notation for 7-butoxy-2-(3,4-dibutoxyphenyl)-5-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]chromen-4-one?

The canonical SMILES for 7-butoxy-2-(3,4-dibutoxyphenyl)-5-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]chromen-4-one is CCCCOc1cc(O)c2c(=O)c(CC(C)(C)[Si](C)(C)O)c(-c3ccc(OCCCC)c(OCCCC)c3)oc2c1.

What is the InChIKey of 7-butoxy-2-(3,4-dibutoxyphenyl)-5-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]chromen-4-one?

The InChIKey is XJHRQFYHQFYKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O7Si/c1-8-11-16-37-24-20-26(34)30-29(21-24)40-32(25(31(30)35)22-33(4,5)41(6,7)36)23-14-15-27(38-17-12-9-2)28(19-23)39-18-13-10-3/h14-15,19-21,34,36H,8-13,16-18,22H2,1-7H3.

What are the key properties of 7-butoxy-2-(3,4-dibutoxyphenyl)-5-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]chromen-4-one?

7-butoxy-2-(3,4-dibutoxyphenyl)-5-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]chromen-4-one has a molecular weight of 584.83 g/mol, XLogP of 8.22, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-butoxy-2-(3,4-dibutoxyphenyl)-5-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]chromen-4-one is sourced from PubChem (CID 90315491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).