8-chloro-6-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-2-propylisoquinolin-1-one

C24H20Cl2N2O2 — CID 53325452

IUPAC8-chloro-6-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-2-propylisoquinolin-1-one
SMILESCCCn1ccc2cc(-c3ccc(OCc4ccc(Cl)nc4)cc3)cc(Cl)c2c1=O
InChIInChI=1S/C24H20Cl2N2O2/c1-2-10-28-11-9-18-12-19(13-21(25)23(18)24(28)29)17-4-6-20(7-5-17)30-15-16-3-8-22(26)27-14-16/h3-9,11-14H,2,10,15H2,1H3
InChIKeyWZDFOEWDAJKMNR-UHFFFAOYSA-N
MW439.34 g/mol
LogP6.36
Rot. Bonds6

About 8-chloro-6-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-2-propylisoquinolin-1-one

8-chloro-6-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-2-propylisoquinolin-1-one (PubChem CID 53325452) has the molecular formula C24H20Cl2N2O2 and a molecular weight of 439.34 g/mol. Its IUPAC name is 8-chloro-6-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-2-propylisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-6-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-2-propylisoquinolin-1-one
PubChem CID53325452
Molecular FormulaC24H20Cl2N2O2
Molecular Weight439.34 g/mol
Exact Mass438.09
IUPAC Name8-chloro-6-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-2-propylisoquinolin-1-one
SMILESCCCn1ccc2cc(-c3ccc(OCc4ccc(Cl)nc4)cc3)cc(Cl)c2c1=O
InChIInChI=1S/C24H20Cl2N2O2/c1-2-10-28-11-9-18-12-19(13-21(25)23(18)24(28)29)17-4-6-20(7-5-17)30-15-16-3-8-22(26)27-14-16/h3-9,11-14H,2,10,15H2,1H3
InChIKeyWZDFOEWDAJKMNR-UHFFFAOYSA-N
XLogP6.36
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.34
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-2-propylisoquinolin-1-one?
The IUPAC name of 8-chloro-6-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-2-propylisoquinolin-1-one (CID 53325452) is 8-chloro-6-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-2-propylisoquinolin-1-one.
What is the SMILES notation for 8-chloro-6-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-2-propylisoquinolin-1-one?
The canonical SMILES for 8-chloro-6-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-2-propylisoquinolin-1-one is CCCn1ccc2cc(-c3ccc(OCc4ccc(Cl)nc4)cc3)cc(Cl)c2c1=O.
What is the InChIKey of 8-chloro-6-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-2-propylisoquinolin-1-one?
The InChIKey is WZDFOEWDAJKMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O2/c1-2-10-28-11-9-18-12-19(13-21(25)23(18)24(28)29)17-4-6-20(7-5-17)30-15-16-3-8-22(26)27-14-16/h3-9,11-14H,2,10,15H2,1H3.
What are the key properties of 8-chloro-6-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-2-propylisoquinolin-1-one?
8-chloro-6-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-2-propylisoquinolin-1-one has a molecular weight of 439.34 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-2-propylisoquinolin-1-one is sourced from PubChem (CID 53325452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).