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

C25H22ClNO6 — CID 118387334

IUPAC2-[4-chloro-2-[2-[2-(2-methoxyphenoxy)acetyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid
SMILESCOc1ccccc1OCC(=O)N1Cc2ccccc2C1c1cc(Cl)ccc1OCC(=O)O
InChIInChI=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)
InChIKeyPDKFLCCBJNYZFY-UHFFFAOYSA-N
MW467.91 g/mol
LogP4.32
Rot. Bonds8

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 Name2-[4-chloro-2-[2-[2-(2-methoxyphenoxy)acetyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid
PubChem CID118387334
Molecular FormulaC25H22ClNO6
Molecular Weight467.91 g/mol
Exact Mass467.11
IUPAC Name2-[4-chloro-2-[2-[2-(2-methoxyphenoxy)acetyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid
SMILESCOc1ccccc1OCC(=O)N1Cc2ccccc2C1c1cc(Cl)ccc1OCC(=O)O
InChIInChI=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)
InChIKeyPDKFLCCBJNYZFY-UHFFFAOYSA-N
XLogP4.32
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).