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

C24H20Cl2N2O5 — CID 118387704

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

2-[4-chloro-2-[2-[2-[(5-chloro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 118387704) has the molecular formula C24H20Cl2N2O5 and a molecular weight of 487.34 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[2-[(5-chloro-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-chloro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
• PubChem CID: 118387704
• Molecular Formula: C24H20Cl2N2O5
• Molecular Weight: 487.34 g/mol
• Exact Mass: 486.07
• IUPAC Name: 2-[4-chloro-2-[2-[2-[(5-chloro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
• SMILES: O=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)COc1cncc(Cl)c1
• InChI: InChI=1S/C24H20Cl2N2O5/c25-16-5-6-21(33-14-23(30)31)20(10-16)24-19-4-2-1-3-15(19)7-8-28(24)22(29)13-32-18-9-17(26)11-27-12-18/h1-6,9-12,24H,7-8,13-14H2,(H,30,31)
• InChIKey: GTUILUSGWXURDH-UHFFFAOYSA-N
• XLogP: 4.40
• 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	487.34
LogP ≤ 5	4.40
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-chloro-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-chloro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 118387704) is 2-[4-chloro-2-[2-[2-[(5-chloro-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-chloro-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-chloro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)COc1cncc(Cl)c1.

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

The InChIKey is GTUILUSGWXURDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O5/c25-16-5-6-21(33-14-23(30)31)20(10-16)24-19-4-2-1-3-15(19)7-8-28(24)22(29)13-32-18-9-17(26)11-27-12-18/h1-6,9-12,24H,7-8,13-14H2,(H,30,31).

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

2-[4-chloro-2-[2-[2-[(5-chloro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 487.34 g/mol, XLogP of 4.40, 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-chloro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 118387704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).