2-[4-chloro-2-[2-[3-(4-fluorophenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

C26H23ClFNO5 — CID 56598673

IUPAC2-[4-chloro-2-[2-[3-(4-fluorophenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)CCOc1ccc(F)cc1
InChIInChI=1S/C26H23ClFNO5/c27-18-5-10-23(34-16-25(31)32)22(15-18)26-21-4-2-1-3-17(21)11-13-29(26)24(30)12-14-33-20-8-6-19(28)7-9-20/h1-10,15,26H,11-14,16H2,(H,31,32)
InChIKeyPKENNITUOIBZIP-UHFFFAOYSA-N
MW483.92 g/mol
LogP4.89
Rot. Bonds8

About 2-[4-chloro-2-[2-[3-(4-fluorophenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

2-[4-chloro-2-[2-[3-(4-fluorophenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 56598673) has the molecular formula C26H23ClFNO5 and a molecular weight of 483.92 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[3-(4-fluorophenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[3-(4-fluorophenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID56598673
Molecular FormulaC26H23ClFNO5
Molecular Weight483.92 g/mol
Exact Mass483.12
IUPAC Name2-[4-chloro-2-[2-[3-(4-fluorophenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)CCOc1ccc(F)cc1
InChIInChI=1S/C26H23ClFNO5/c27-18-5-10-23(34-16-25(31)32)22(15-18)26-21-4-2-1-3-17(21)11-13-29(26)24(30)12-14-33-20-8-6-19(28)7-9-20/h1-10,15,26H,11-14,16H2,(H,31,32)
InChIKeyPKENNITUOIBZIP-UHFFFAOYSA-N
XLogP4.89
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.92
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-[3-(4-fluorophenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-[3-(4-fluorophenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 56598673) is 2-[4-chloro-2-[2-[3-(4-fluorophenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-[3-(4-fluorophenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-[3-(4-fluorophenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)CCOc1ccc(F)cc1.
What is the InChIKey of 2-[4-chloro-2-[2-[3-(4-fluorophenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is PKENNITUOIBZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFNO5/c27-18-5-10-23(34-16-25(31)32)22(15-18)26-21-4-2-1-3-17(21)11-13-29(26)24(30)12-14-33-20-8-6-19(28)7-9-20/h1-10,15,26H,11-14,16H2,(H,31,32).
What are the key properties of 2-[4-chloro-2-[2-[3-(4-fluorophenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[2-[3-(4-fluorophenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 483.92 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[2-[3-(4-fluorophenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 56598673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).