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

C25H21Cl2NO5 — CID 66654621

IUPAC2-[4-chloro-2-[2-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C25H21Cl2NO5/c26-17-5-8-19(9-6-17)32-14-23(29)28-12-11-16-3-1-2-4-20(16)25(28)21-13-18(27)7-10-22(21)33-15-24(30)31/h1-10,13,25H,11-12,14-15H2,(H,30,31)
InChIKeyLYFOTWOPRSWCPU-UHFFFAOYSA-N
MW486.35 g/mol
LogP5.01
Rot. Bonds7

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

2-[4-chloro-2-[2-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 66654621) has the molecular formula C25H21Cl2NO5 and a molecular weight of 486.35 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID66654621
Molecular FormulaC25H21Cl2NO5
Molecular Weight486.35 g/mol
Exact Mass485.08
IUPAC Name2-[4-chloro-2-[2-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C25H21Cl2NO5/c26-17-5-8-19(9-6-17)32-14-23(29)28-12-11-16-3-1-2-4-20(16)25(28)21-13-18(27)7-10-22(21)33-15-24(30)31/h1-10,13,25H,11-12,14-15H2,(H,30,31)
InChIKeyLYFOTWOPRSWCPU-UHFFFAOYSA-N
XLogP5.01
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.35
LogP ≤ 55.01
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-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 66654621) is 2-[4-chloro-2-[2-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)COc1ccc(Cl)cc1.
What is the InChIKey of 2-[4-chloro-2-[2-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is LYFOTWOPRSWCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2NO5/c26-17-5-8-19(9-6-17)32-14-23(29)28-12-11-16-3-1-2-4-20(16)25(28)21-13-18(27)7-10-22(21)33-15-24(30)31/h1-10,13,25H,11-12,14-15H2,(H,30,31).
What are the key properties of 2-[4-chloro-2-[2-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[2-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 486.35 g/mol, XLogP of 5.01, 7 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-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66654621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).