ethyl (2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoate

C20H16Cl2FNO3 — CID 167498191

IUPACethyl (2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoate
SMILESCCOC(=O)[C@@H](C)Oc1ccc2c(-c3ccc(F)cc3Cl)cnc(Cl)c2c1
InChIInChI=1S/C20H16Cl2FNO3/c1-3-26-20(25)11(2)27-13-5-7-14-16(9-13)19(22)24-10-17(14)15-6-4-12(23)8-18(15)21/h4-11H,3H2,1-2H3/t11-/m1/s1
InChIKeyYJDCRHAVVWDBPA-LLVKDONJSA-N
MW408.26 g/mol
LogP5.68
Rot. Bonds5

About ethyl (2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoate

ethyl (2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoate (PubChem CID 167498191) has the molecular formula C20H16Cl2FNO3 and a molecular weight of 408.26 g/mol. Its IUPAC name is ethyl (2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoate
PubChem CID167498191
Molecular FormulaC20H16Cl2FNO3
Molecular Weight408.26 g/mol
Exact Mass407.05
IUPAC Nameethyl (2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoate
SMILESCCOC(=O)[C@@H](C)Oc1ccc2c(-c3ccc(F)cc3Cl)cnc(Cl)c2c1
InChIInChI=1S/C20H16Cl2FNO3/c1-3-26-20(25)11(2)27-13-5-7-14-16(9-13)19(22)24-10-17(14)15-6-4-12(23)8-18(15)21/h4-11H,3H2,1-2H3/t11-/m1/s1
InChIKeyYJDCRHAVVWDBPA-LLVKDONJSA-N
XLogP5.68
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.26
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoate 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 ethyl (2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoate?
The IUPAC name of ethyl (2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoate (CID 167498191) is ethyl (2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoate.
What is the SMILES notation for ethyl (2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoate?
The canonical SMILES for ethyl (2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoate is CCOC(=O)[C@@H](C)Oc1ccc2c(-c3ccc(F)cc3Cl)cnc(Cl)c2c1.
What is the InChIKey of ethyl (2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoate?
The InChIKey is YJDCRHAVVWDBPA-LLVKDONJSA-N. The full InChI is InChI=1S/C20H16Cl2FNO3/c1-3-26-20(25)11(2)27-13-5-7-14-16(9-13)19(22)24-10-17(14)15-6-4-12(23)8-18(15)21/h4-11H,3H2,1-2H3/t11-/m1/s1.
What are the key properties of ethyl (2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoate?
ethyl (2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoate has a molecular weight of 408.26 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoate is sourced from PubChem (CID 167498191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).