5-[[2-(2-chloro-4-fluorophenyl)phenyl]methoxy]isoquinoline

C22H15ClFNO — CID 46935828

IUPAC5-[[2-(2-chloro-4-fluorophenyl)phenyl]methoxy]isoquinoline
SMILESFc1ccc(-c2ccccc2COc2cccc3cnccc23)c(Cl)c1
InChIInChI=1S/C22H15ClFNO/c23-21-12-17(24)8-9-20(21)18-6-2-1-4-16(18)14-26-22-7-3-5-15-13-25-11-10-19(15)22/h1-13H,14H2
InChIKeyWNGVDGGHTDOPCS-UHFFFAOYSA-N
MW363.82 g/mol
LogP6.27
Rot. Bonds4

About 5-[[2-(2-chloro-4-fluorophenyl)phenyl]methoxy]isoquinoline

5-[[2-(2-chloro-4-fluorophenyl)phenyl]methoxy]isoquinoline (PubChem CID 46935828) has the molecular formula C22H15ClFNO and a molecular weight of 363.82 g/mol. Its IUPAC name is 5-[[2-(2-chloro-4-fluorophenyl)phenyl]methoxy]isoquinoline.

Molecular Properties

Compound Name5-[[2-(2-chloro-4-fluorophenyl)phenyl]methoxy]isoquinoline
PubChem CID46935828
Molecular FormulaC22H15ClFNO
Molecular Weight363.82 g/mol
Exact Mass363.08
IUPAC Name5-[[2-(2-chloro-4-fluorophenyl)phenyl]methoxy]isoquinoline
SMILESFc1ccc(-c2ccccc2COc2cccc3cnccc23)c(Cl)c1
InChIInChI=1S/C22H15ClFNO/c23-21-12-17(24)8-9-20(21)18-6-2-1-4-16(18)14-26-22-7-3-5-15-13-25-11-10-19(15)22/h1-13H,14H2
InChIKeyWNGVDGGHTDOPCS-UHFFFAOYSA-N
XLogP6.27
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.82
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-chloro-4-fluorophenyl)phenyl]methoxy]isoquinoline?
The IUPAC name of 5-[[2-(2-chloro-4-fluorophenyl)phenyl]methoxy]isoquinoline (CID 46935828) is 5-[[2-(2-chloro-4-fluorophenyl)phenyl]methoxy]isoquinoline.
What is the SMILES notation for 5-[[2-(2-chloro-4-fluorophenyl)phenyl]methoxy]isoquinoline?
The canonical SMILES for 5-[[2-(2-chloro-4-fluorophenyl)phenyl]methoxy]isoquinoline is Fc1ccc(-c2ccccc2COc2cccc3cnccc23)c(Cl)c1.
What is the InChIKey of 5-[[2-(2-chloro-4-fluorophenyl)phenyl]methoxy]isoquinoline?
The InChIKey is WNGVDGGHTDOPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFNO/c23-21-12-17(24)8-9-20(21)18-6-2-1-4-16(18)14-26-22-7-3-5-15-13-25-11-10-19(15)22/h1-13H,14H2.
What are the key properties of 5-[[2-(2-chloro-4-fluorophenyl)phenyl]methoxy]isoquinoline?
5-[[2-(2-chloro-4-fluorophenyl)phenyl]methoxy]isoquinoline has a molecular weight of 363.82 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-chloro-4-fluorophenyl)phenyl]methoxy]isoquinoline is sourced from PubChem (CID 46935828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).