2-[4-chloro-2-[2-[2-(2-methoxyphenoxy)acetyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid

C25H22ClNO6 — CID 118387334

About 2-[4-chloro-2-[2-[2-(2-methoxyphenoxy)acetyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid

2-[4-chloro-2-[2-[2-(2-methoxyphenoxy)acetyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid (PubChem CID 118387334) has the molecular formula C25H22ClNO6 and a molecular weight of 467.91 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[2-(2-methoxyphenoxy)acetyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[2-[2-(2-methoxyphenoxy)acetyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid
• PubChem CID: 118387334
• Molecular Formula: C25H22ClNO6
• Molecular Weight: 467.91 g/mol
• Exact Mass: 467.11
• IUPAC Name: 2-[4-chloro-2-[2-[2-(2-methoxyphenoxy)acetyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid
• SMILES: COc1ccccc1OCC(=O)N1Cc2ccccc2C1c1cc(Cl)ccc1OCC(=O)O
• InChI: InChI=1S/C25H22ClNO6/c1-31-21-8-4-5-9-22(21)32-14-23(28)27-13-16-6-2-3-7-18(16)25(27)19-12-17(26)10-11-20(19)33-15-24(29)30/h2-12,25H,13-15H2,1H3,(H,29,30)
• InChIKey: PDKFLCCBJNYZFY-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.91
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-[2-(2-methoxyphenoxy)acetyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid?

The IUPAC name of 2-[4-chloro-2-[2-[2-(2-methoxyphenoxy)acetyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid (CID 118387334) is 2-[4-chloro-2-[2-[2-(2-methoxyphenoxy)acetyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-chloro-2-[2-[2-(2-methoxyphenoxy)acetyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-chloro-2-[2-[2-(2-methoxyphenoxy)acetyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid is COc1ccccc1OCC(=O)N1Cc2ccccc2C1c1cc(Cl)ccc1OCC(=O)O.

What is the InChIKey of 2-[4-chloro-2-[2-[2-(2-methoxyphenoxy)acetyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid?

The InChIKey is PDKFLCCBJNYZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO6/c1-31-21-8-4-5-9-22(21)32-14-23(28)27-13-16-6-2-3-7-18(16)25(27)19-12-17(26)10-11-20(19)33-15-24(29)30/h2-12,25H,13-15H2,1H3,(H,29,30).

What are the key properties of 2-[4-chloro-2-[2-[2-(2-methoxyphenoxy)acetyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid?

2-[4-chloro-2-[2-[2-(2-methoxyphenoxy)acetyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid has a molecular weight of 467.91 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[2-[2-(2-methoxyphenoxy)acetyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 118387334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).