2-[1-[4-[2-(4-chlorophenyl)ethoxy]benzoyl]isoquinolin-4-yl]acetic acid

C26H20ClNO4 — CID 56654115

IUPAC2-[1-[4-[2-(4-chlorophenyl)ethoxy]benzoyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(OCCc3ccc(Cl)cc3)cc2)c2ccccc12
InChIInChI=1S/C26H20ClNO4/c27-20-9-5-17(6-10-20)13-14-32-21-11-7-18(8-12-21)26(31)25-23-4-2-1-3-22(23)19(16-28-25)15-24(29)30/h1-12,16H,13-15H2,(H,29,30)
InChIKeyZVMBMVWWCVFFCS-UHFFFAOYSA-N
MW445.90 g/mol
LogP5.37
Rot. Bonds8

About 2-[1-[4-[2-(4-chlorophenyl)ethoxy]benzoyl]isoquinolin-4-yl]acetic acid

2-[1-[4-[2-(4-chlorophenyl)ethoxy]benzoyl]isoquinolin-4-yl]acetic acid (PubChem CID 56654115) has the molecular formula C26H20ClNO4 and a molecular weight of 445.90 g/mol. Its IUPAC name is 2-[1-[4-[2-(4-chlorophenyl)ethoxy]benzoyl]isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[2-(4-chlorophenyl)ethoxy]benzoyl]isoquinolin-4-yl]acetic acid
PubChem CID56654115
Molecular FormulaC26H20ClNO4
Molecular Weight445.90 g/mol
Exact Mass445.11
IUPAC Name2-[1-[4-[2-(4-chlorophenyl)ethoxy]benzoyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(OCCc3ccc(Cl)cc3)cc2)c2ccccc12
InChIInChI=1S/C26H20ClNO4/c27-20-9-5-17(6-10-20)13-14-32-21-11-7-18(8-12-21)26(31)25-23-4-2-1-3-22(23)19(16-28-25)15-24(29)30/h1-12,16H,13-15H2,(H,29,30)
InChIKeyZVMBMVWWCVFFCS-UHFFFAOYSA-N
XLogP5.37
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.90
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-[4-[2-(4-chlorophenyl)ethoxy]benzoyl]isoquinolin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-(4-chlorophenyl)ethoxy]benzoyl]isoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[2-(4-chlorophenyl)ethoxy]benzoyl]isoquinolin-4-yl]acetic acid (CID 56654115) is 2-[1-[4-[2-(4-chlorophenyl)ethoxy]benzoyl]isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[2-(4-chlorophenyl)ethoxy]benzoyl]isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[2-(4-chlorophenyl)ethoxy]benzoyl]isoquinolin-4-yl]acetic acid is O=C(O)Cc1cnc(C(=O)c2ccc(OCCc3ccc(Cl)cc3)cc2)c2ccccc12.
What is the InChIKey of 2-[1-[4-[2-(4-chlorophenyl)ethoxy]benzoyl]isoquinolin-4-yl]acetic acid?
The InChIKey is ZVMBMVWWCVFFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClNO4/c27-20-9-5-17(6-10-20)13-14-32-21-11-7-18(8-12-21)26(31)25-23-4-2-1-3-22(23)19(16-28-25)15-24(29)30/h1-12,16H,13-15H2,(H,29,30).
What are the key properties of 2-[1-[4-[2-(4-chlorophenyl)ethoxy]benzoyl]isoquinolin-4-yl]acetic acid?
2-[1-[4-[2-(4-chlorophenyl)ethoxy]benzoyl]isoquinolin-4-yl]acetic acid has a molecular weight of 445.90 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2-(4-chlorophenyl)ethoxy]benzoyl]isoquinolin-4-yl]acetic acid is sourced from PubChem (CID 56654115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).