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

C24H20Cl2N2O5 — CID 118387333

IUPAC2-[4-chloro-2-[2-[2-[(2-chloro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)COc1cccnc1Cl
InChIInChI=1S/C24H20Cl2N2O5/c25-16-7-8-19(33-14-22(30)31)18(12-16)23-17-5-2-1-4-15(17)9-11-28(23)21(29)13-32-20-6-3-10-27-24(20)26/h1-8,10,12,23H,9,11,13-14H2,(H,30,31)
InChIKeyAQWPIDBLZRKHSV-UHFFFAOYSA-N
MW487.34 g/mol
LogP4.40
Rot. Bonds7

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

2-[4-chloro-2-[2-[2-[(2-chloro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 118387333) has the molecular formula C24H20Cl2N2O5 and a molecular weight of 487.34 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[2-[(2-chloro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[2-[(2-chloro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID118387333
Molecular FormulaC24H20Cl2N2O5
Molecular Weight487.34 g/mol
Exact Mass486.07
IUPAC Name2-[4-chloro-2-[2-[2-[(2-chloro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)COc1cccnc1Cl
InChIInChI=1S/C24H20Cl2N2O5/c25-16-7-8-19(33-14-22(30)31)18(12-16)23-17-5-2-1-4-15(17)9-11-28(23)21(29)13-32-20-6-3-10-27-24(20)26/h1-8,10,12,23H,9,11,13-14H2,(H,30,31)
InChIKeyAQWPIDBLZRKHSV-UHFFFAOYSA-N
XLogP4.40
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.34
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-2-[2-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654621
1-[2-(carboxymethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66654330
2-[4-chloro-2-[2-[2-[(6-methyl-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387596
2-[4-chloro-2-[2-[2-[(5-chloro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387704
2-[4-chloro-2-[2-[2-[(5-fluoro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387315
2-[4-chloro-2-[2-[2-[(5-methyl-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387279
2-[4-chloro-2-[2-[2-[(5,6-dimethoxy-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387506
2-[4-chloro-2-[2-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387414
2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid
CID 66654165
2-[4-chloro-2-[2-[2-(2-methoxyphenoxy)acetyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid
CID 118387334
2-[4-chloro-2-[2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387265
2-[4-chloro-2-[2-[(4-fluorophenyl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654139

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-[2-[(2-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-[(2-chloro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 118387333) is 2-[4-chloro-2-[2-[2-[(2-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-[(2-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-[(2-chloro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)COc1cccnc1Cl.
What is the InChIKey of 2-[4-chloro-2-[2-[2-[(2-chloro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is AQWPIDBLZRKHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O5/c25-16-7-8-19(33-14-22(30)31)18(12-16)23-17-5-2-1-4-15(17)9-11-28(23)21(29)13-32-20-6-3-10-27-24(20)26/h1-8,10,12,23H,9,11,13-14H2,(H,30,31).
What are the key properties of 2-[4-chloro-2-[2-[2-[(2-chloro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[2-[2-[(2-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-[(2-chloro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 118387333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).