butyl 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropanoate

C25H30O6 — CID 67465504

About butyl 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropanoate

butyl 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropanoate (PubChem CID 67465504) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is butyl 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: butyl 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropanoate
• PubChem CID: 67465504
• Molecular Formula: C25H30O6
• Molecular Weight: 426.51 g/mol
• Exact Mass: 426.20
• IUPAC Name: butyl 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropanoate
• SMILES: CCCCOC(=O)C(C)(C)Oc1c(-c2ccc3c(c2)CCC3=O)ccc(OC)c1OC
• InChI: InChI=1S/C25H30O6/c1-6-7-14-30-24(27)25(2,3)31-22-19(11-13-21(28-4)23(22)29-5)17-8-10-18-16(15-17)9-12-20(18)26/h8,10-11,13,15H,6-7,9,12,14H2,1-5H3
• InChIKey: BEUVCZZTOUYDGX-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.51
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropanoate?

The IUPAC name of butyl 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropanoate (CID 67465504) is butyl 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropanoate.

What is the SMILES notation for butyl 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropanoate?

The canonical SMILES for butyl 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropanoate is CCCCOC(=O)C(C)(C)Oc1c(-c2ccc3c(c2)CCC3=O)ccc(OC)c1OC.

What is the InChIKey of butyl 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropanoate?

The InChIKey is BEUVCZZTOUYDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O6/c1-6-7-14-30-24(27)25(2,3)31-22-19(11-13-21(28-4)23(22)29-5)17-8-10-18-16(15-17)9-12-20(18)26/h8,10-11,13,15H,6-7,9,12,14H2,1-5H3.

What are the key properties of butyl 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropanoate?

butyl 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropanoate has a molecular weight of 426.51 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropanoate is sourced from PubChem (CID 67465504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).