(3-phenylisoquinolin-4-yl) 2-(4-fluorophenyl)acetate

C23H16FNO2 — CID 71659281

IUPAC(3-phenylisoquinolin-4-yl) 2-(4-fluorophenyl)acetate
SMILESO=C(Cc1ccc(F)cc1)Oc1c(-c2ccccc2)ncc2ccccc12
InChIInChI=1S/C23H16FNO2/c24-19-12-10-16(11-13-19)14-21(26)27-23-20-9-5-4-8-18(20)15-25-22(23)17-6-2-1-3-7-17/h1-13,15H,14H2
InChIKeyBVKSGCPUSORUIX-UHFFFAOYSA-N
MW357.38 g/mol
LogP5.19
Rot. Bonds4

About (3-phenylisoquinolin-4-yl) 2-(4-fluorophenyl)acetate

(3-phenylisoquinolin-4-yl) 2-(4-fluorophenyl)acetate (PubChem CID 71659281) has the molecular formula C23H16FNO2 and a molecular weight of 357.38 g/mol. Its IUPAC name is (3-phenylisoquinolin-4-yl) 2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Name(3-phenylisoquinolin-4-yl) 2-(4-fluorophenyl)acetate
PubChem CID71659281
Molecular FormulaC23H16FNO2
Molecular Weight357.38 g/mol
Exact Mass357.12
IUPAC Name(3-phenylisoquinolin-4-yl) 2-(4-fluorophenyl)acetate
SMILESO=C(Cc1ccc(F)cc1)Oc1c(-c2ccccc2)ncc2ccccc12
InChIInChI=1S/C23H16FNO2/c24-19-12-10-16(11-13-19)14-21(26)27-23-20-9-5-4-8-18(20)15-25-22(23)17-6-2-1-3-7-17/h1-13,15H,14H2
InChIKeyBVKSGCPUSORUIX-UHFFFAOYSA-N
XLogP5.19
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.38
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3-phenylisoquinolin-4-yl) 2-(4-fluorophenyl)acetate 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 (3-phenylisoquinolin-4-yl) 2-(4-fluorophenyl)acetate?
The IUPAC name of (3-phenylisoquinolin-4-yl) 2-(4-fluorophenyl)acetate (CID 71659281) is (3-phenylisoquinolin-4-yl) 2-(4-fluorophenyl)acetate.
What is the SMILES notation for (3-phenylisoquinolin-4-yl) 2-(4-fluorophenyl)acetate?
The canonical SMILES for (3-phenylisoquinolin-4-yl) 2-(4-fluorophenyl)acetate is O=C(Cc1ccc(F)cc1)Oc1c(-c2ccccc2)ncc2ccccc12.
What is the InChIKey of (3-phenylisoquinolin-4-yl) 2-(4-fluorophenyl)acetate?
The InChIKey is BVKSGCPUSORUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FNO2/c24-19-12-10-16(11-13-19)14-21(26)27-23-20-9-5-4-8-18(20)15-25-22(23)17-6-2-1-3-7-17/h1-13,15H,14H2.
What are the key properties of (3-phenylisoquinolin-4-yl) 2-(4-fluorophenyl)acetate?
(3-phenylisoquinolin-4-yl) 2-(4-fluorophenyl)acetate has a molecular weight of 357.38 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenylisoquinolin-4-yl) 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 71659281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).