2-[4-chloro-2-[2-[2-[(5-methyl-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

C25H23ClN2O5 — CID 118387279

About 2-[4-chloro-2-[2-[2-[(5-methyl-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

2-[4-chloro-2-[2-[2-[(5-methyl-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 118387279) has the molecular formula C25H23ClN2O5 and a molecular weight of 466.92 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[2-[(5-methyl-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[2-[2-[(5-methyl-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
• PubChem CID: 118387279
• Molecular Formula: C25H23ClN2O5
• Molecular Weight: 466.92 g/mol
• Exact Mass: 466.13
• IUPAC Name: 2-[4-chloro-2-[2-[2-[(5-methyl-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
• SMILES: Cc1cncc(OCC(=O)N2CCc3ccccc3C2c2cc(Cl)ccc2OCC(=O)O)c1
• InChI: InChI=1S/C25H23ClN2O5/c1-16-10-19(13-27-12-16)32-14-23(29)28-9-8-17-4-2-3-5-20(17)25(28)21-11-18(26)6-7-22(21)33-15-24(30)31/h2-7,10-13,25H,8-9,14-15H2,1H3,(H,30,31)
• InChIKey: ZRRMHXBPELJGJP-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.92
LogP ≤ 5	4.06
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-[(5-methyl-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?

The IUPAC name of 2-[4-chloro-2-[2-[2-[(5-methyl-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 118387279) is 2-[4-chloro-2-[2-[2-[(5-methyl-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-chloro-2-[2-[2-[(5-methyl-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-chloro-2-[2-[2-[(5-methyl-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is Cc1cncc(OCC(=O)N2CCc3ccccc3C2c2cc(Cl)ccc2OCC(=O)O)c1.

What is the InChIKey of 2-[4-chloro-2-[2-[2-[(5-methyl-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?

The InChIKey is ZRRMHXBPELJGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O5/c1-16-10-19(13-27-12-16)32-14-23(29)28-9-8-17-4-2-3-5-20(17)25(28)21-11-18(26)6-7-22(21)33-15-24(30)31/h2-7,10-13,25H,8-9,14-15H2,1H3,(H,30,31).

What are the key properties of 2-[4-chloro-2-[2-[2-[(5-methyl-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?

2-[4-chloro-2-[2-[2-[(5-methyl-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 466.92 g/mol, XLogP of 4.06, 7 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-[(5-methyl-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 118387279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).