1-[1-[2-(dideuteriomethoxy)-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropyl]cyclopropane-1-carboxylic acid

C25H28O6 — CID 123652364

About 1-[1-[2-(dideuteriomethoxy)-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropyl]cyclopropane-1-carboxylic acid

1-[1-[2-(dideuteriomethoxy)-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropyl]cyclopropane-1-carboxylic acid (PubChem CID 123652364) has the molecular formula C25H28O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is 1-[1-[2-(dideuteriomethoxy)-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[2-(dideuteriomethoxy)-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropyl]cyclopropane-1-carboxylic acid
• PubChem CID: 123652364
• Molecular Formula: C25H28O6
• Molecular Weight: 426.51 g/mol
• Exact Mass: 426.20
• IUPAC Name: 1-[1-[2-(dideuteriomethoxy)-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropyl]cyclopropane-1-carboxylic acid
• SMILES: [2H]C([2H])Oc1c(OC)ccc(-c2cccc3c2CCC3=O)c1OC(C(C)C)C1(C(=O)O)CC1
• InChI: InChI=1S/C25H28O6/c1-14(2)23(25(12-13-25)24(27)28)31-21-18(9-11-20(29-3)22(21)30-4)15-6-5-7-17-16(15)8-10-19(17)26/h5-7,9,11,14,23H,8,10,12-13H2,1-4H3,(H,27,28)/i4D2
• InChIKey: JIGWXICUWGQAIZ-APZFVMQVSA-N
• XLogP: 4.77
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.51
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(dideuteriomethoxy)-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[1-[2-(dideuteriomethoxy)-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropyl]cyclopropane-1-carboxylic acid (CID 123652364) is 1-[1-[2-(dideuteriomethoxy)-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[1-[2-(dideuteriomethoxy)-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[1-[2-(dideuteriomethoxy)-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropyl]cyclopropane-1-carboxylic acid is [2H]C([2H])Oc1c(OC)ccc(-c2cccc3c2CCC3=O)c1OC(C(C)C)C1(C(=O)O)CC1.

What is the InChIKey of 1-[1-[2-(dideuteriomethoxy)-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropyl]cyclopropane-1-carboxylic acid?

The InChIKey is JIGWXICUWGQAIZ-APZFVMQVSA-N. The full InChI is InChI=1S/C25H28O6/c1-14(2)23(25(12-13-25)24(27)28)31-21-18(9-11-20(29-3)22(21)30-4)15-6-5-7-17-16(15)8-10-19(17)26/h5-7,9,11,14,23H,8,10,12-13H2,1-4H3,(H,27,28)/i4D2.

What are the key properties of 1-[1-[2-(dideuteriomethoxy)-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropyl]cyclopropane-1-carboxylic acid?

1-[1-[2-(dideuteriomethoxy)-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropyl]cyclopropane-1-carboxylic acid has a molecular weight of 426.51 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-(dideuteriomethoxy)-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 123652364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).