8-[(1R)-1-[(6-chloro-2-fluoro-3-pyridinyl)oxy]ethyl]-2-([1,3]dioxolo[4,5-b]pyridin-6-yl)-3,6-dimethylchromen-4-one

C24H18ClFN2O5 — CID 171611217

About 8-[(1R)-1-[(6-chloro-2-fluoro-3-pyridinyl)oxy]ethyl]-2-([1,3]dioxolo[4,5-b]pyridin-6-yl)-3,6-dimethylchromen-4-one

8-[(1R)-1-[(6-chloro-2-fluoro-3-pyridinyl)oxy]ethyl]-2-([1,3]dioxolo[4,5-b]pyridin-6-yl)-3,6-dimethylchromen-4-one (PubChem CID 171611217) has the molecular formula C24H18ClFN2O5 and a molecular weight of 468.87 g/mol. Its IUPAC name is 8-[(1R)-1-[(6-chloro-2-fluoro-3-pyridinyl)oxy]ethyl]-2-([1,3]dioxolo[4,5-b]pyridin-6-yl)-3,6-dimethylchromen-4-one.

Molecular Properties

• Compound Name: 8-[(1R)-1-[(6-chloro-2-fluoro-3-pyridinyl)oxy]ethyl]-2-([1,3]dioxolo[4,5-b]pyridin-6-yl)-3,6-dimethylchromen-4-one
• PubChem CID: 171611217
• Molecular Formula: C24H18ClFN2O5
• Molecular Weight: 468.87 g/mol
• Exact Mass: 468.09
• IUPAC Name: 8-[(1R)-1-[(6-chloro-2-fluoro-3-pyridinyl)oxy]ethyl]-2-([1,3]dioxolo[4,5-b]pyridin-6-yl)-3,6-dimethylchromen-4-one
• SMILES: Cc1cc([C@@H](C)Oc2ccc(Cl)nc2F)c2oc(-c3cnc4c(c3)OCO4)c(C)c(=O)c2c1
• InChI: InChI=1S/C24H18ClFN2O5/c1-11-6-15(13(3)32-17-4-5-19(25)28-23(17)26)22-16(7-11)20(29)12(2)21(33-22)14-8-18-24(27-9-14)31-10-30-18/h4-9,13H,10H2,1-3H3/t13-/m1/s1
• InChIKey: PBOFDFJCOCENGF-CYBMUJFWSA-N
• XLogP: 5.53
• TPSA: 83.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.87
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-1-[(6-chloro-2-fluoro-3-pyridinyl)oxy]ethyl]-2-([1,3]dioxolo[4,5-b]pyridin-6-yl)-3,6-dimethylchromen-4-one?

The IUPAC name of 8-[(1R)-1-[(6-chloro-2-fluoro-3-pyridinyl)oxy]ethyl]-2-([1,3]dioxolo[4,5-b]pyridin-6-yl)-3,6-dimethylchromen-4-one (CID 171611217) is 8-[(1R)-1-[(6-chloro-2-fluoro-3-pyridinyl)oxy]ethyl]-2-([1,3]dioxolo[4,5-b]pyridin-6-yl)-3,6-dimethylchromen-4-one.

What is the SMILES notation for 8-[(1R)-1-[(6-chloro-2-fluoro-3-pyridinyl)oxy]ethyl]-2-([1,3]dioxolo[4,5-b]pyridin-6-yl)-3,6-dimethylchromen-4-one?

The canonical SMILES for 8-[(1R)-1-[(6-chloro-2-fluoro-3-pyridinyl)oxy]ethyl]-2-([1,3]dioxolo[4,5-b]pyridin-6-yl)-3,6-dimethylchromen-4-one is Cc1cc([C@@H](C)Oc2ccc(Cl)nc2F)c2oc(-c3cnc4c(c3)OCO4)c(C)c(=O)c2c1.

What is the InChIKey of 8-[(1R)-1-[(6-chloro-2-fluoro-3-pyridinyl)oxy]ethyl]-2-([1,3]dioxolo[4,5-b]pyridin-6-yl)-3,6-dimethylchromen-4-one?

The InChIKey is PBOFDFJCOCENGF-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H18ClFN2O5/c1-11-6-15(13(3)32-17-4-5-19(25)28-23(17)26)22-16(7-11)20(29)12(2)21(33-22)14-8-18-24(27-9-14)31-10-30-18/h4-9,13H,10H2,1-3H3/t13-/m1/s1.

What are the key properties of 8-[(1R)-1-[(6-chloro-2-fluoro-3-pyridinyl)oxy]ethyl]-2-([1,3]dioxolo[4,5-b]pyridin-6-yl)-3,6-dimethylchromen-4-one?

8-[(1R)-1-[(6-chloro-2-fluoro-3-pyridinyl)oxy]ethyl]-2-([1,3]dioxolo[4,5-b]pyridin-6-yl)-3,6-dimethylchromen-4-one has a molecular weight of 468.87 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1R)-1-[(6-chloro-2-fluoro-3-pyridinyl)oxy]ethyl]-2-([1,3]dioxolo[4,5-b]pyridin-6-yl)-3,6-dimethylchromen-4-one is sourced from PubChem (CID 171611217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).