1-[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-4-fluorobutyl]cyclobutane-1-carboxylic acid

C25H28FNO6 — CID 123391114

About 1-[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-4-fluorobutyl]cyclobutane-1-carboxylic acid

1-[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-4-fluorobutyl]cyclobutane-1-carboxylic acid (PubChem CID 123391114) has the molecular formula C25H28FNO6 and a molecular weight of 457.50 g/mol. Its IUPAC name is 1-[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-4-fluorobutyl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-4-fluorobutyl]cyclobutane-1-carboxylic acid
• PubChem CID: 123391114
• Molecular Formula: C25H28FNO6
• Molecular Weight: 457.50 g/mol
• Exact Mass: 457.19
• IUPAC Name: 1-[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-4-fluorobutyl]cyclobutane-1-carboxylic acid
• SMILES: COc1ccc(-c2ccc3c(c2)CNC3=O)c(OC(CCCF)C2(C(=O)O)CCC2)c1OC
• InChI: InChI=1S/C25H28FNO6/c1-31-19-9-8-17(15-6-7-18-16(13-15)14-27-23(18)28)21(22(19)32-2)33-20(5-3-12-26)25(24(29)30)10-4-11-25/h6-9,13,20H,3-5,10-12,14H2,1-2H3,(H,27,28)(H,29,30)
• InChIKey: PDSSJGQNFGYLOW-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.50
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-4-fluorobutyl]cyclobutane-1-carboxylic acid?

The IUPAC name of 1-[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-4-fluorobutyl]cyclobutane-1-carboxylic acid (CID 123391114) is 1-[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-4-fluorobutyl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-4-fluorobutyl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 1-[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-4-fluorobutyl]cyclobutane-1-carboxylic acid is COc1ccc(-c2ccc3c(c2)CNC3=O)c(OC(CCCF)C2(C(=O)O)CCC2)c1OC.

What is the InChIKey of 1-[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-4-fluorobutyl]cyclobutane-1-carboxylic acid?

The InChIKey is PDSSJGQNFGYLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO6/c1-31-19-9-8-17(15-6-7-18-16(13-15)14-27-23(18)28)21(22(19)32-2)33-20(5-3-12-26)25(24(29)30)10-4-11-25/h6-9,13,20H,3-5,10-12,14H2,1-2H3,(H,27,28)(H,29,30).

What are the key properties of 1-[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-4-fluorobutyl]cyclobutane-1-carboxylic acid?

1-[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-4-fluorobutyl]cyclobutane-1-carboxylic acid has a molecular weight of 457.50 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-4-fluorobutyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 123391114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).