2-[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropan-2-yl]oxane-4-carboxylic acid

C27H32O7 — CID 123457903

About 2-[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropan-2-yl]oxane-4-carboxylic acid

2-[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropan-2-yl]oxane-4-carboxylic acid (PubChem CID 123457903) has the molecular formula C27H32O7 and a molecular weight of 468.55 g/mol. Its IUPAC name is 2-[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropan-2-yl]oxane-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropan-2-yl]oxane-4-carboxylic acid
• PubChem CID: 123457903
• Molecular Formula: C27H32O7
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.21
• IUPAC Name: 2-[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropan-2-yl]oxane-4-carboxylic acid
• SMILES: COc1ccc(-c2cccc3c2CCC3=O)c(OCC(C)(C)C2CC(C(=O)O)CCO2)c1OC
• InChI: InChI=1S/C27H32O7/c1-27(2,23-14-16(26(29)30)12-13-33-23)15-34-24-20(9-11-22(31-3)25(24)32-4)17-6-5-7-19-18(17)8-10-21(19)28/h5-7,9,11,16,23H,8,10,12-15H2,1-4H3,(H,29,30)
• InChIKey: CCFLZHXPASRIEG-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropan-2-yl]oxane-4-carboxylic acid?

The IUPAC name of 2-[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropan-2-yl]oxane-4-carboxylic acid (CID 123457903) is 2-[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropan-2-yl]oxane-4-carboxylic acid.

What is the SMILES notation for 2-[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropan-2-yl]oxane-4-carboxylic acid?

The canonical SMILES for 2-[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropan-2-yl]oxane-4-carboxylic acid is COc1ccc(-c2cccc3c2CCC3=O)c(OCC(C)(C)C2CC(C(=O)O)CCO2)c1OC.

What is the InChIKey of 2-[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropan-2-yl]oxane-4-carboxylic acid?

The InChIKey is CCFLZHXPASRIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O7/c1-27(2,23-14-16(26(29)30)12-13-33-23)15-34-24-20(9-11-22(31-3)25(24)32-4)17-6-5-7-19-18(17)8-10-21(19)28/h5-7,9,11,16,23H,8,10,12-15H2,1-4H3,(H,29,30).

What are the key properties of 2-[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropan-2-yl]oxane-4-carboxylic acid?

2-[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropan-2-yl]oxane-4-carboxylic acid has a molecular weight of 468.55 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropan-2-yl]oxane-4-carboxylic acid is sourced from PubChem (CID 123457903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).