2-[3,5-dichloro-4-[3-(3-hydroxyazetidin-1-yl)sulfonyl-4-[(4-methoxyphenyl)methoxy]phenoxy]phenyl]-6-(difluoromethyl)pyridazine-3,5-dione

C28H23Cl2F2N3O8S — CID 159283482

About 2-[3,5-dichloro-4-[3-(3-hydroxyazetidin-1-yl)sulfonyl-4-[(4-methoxyphenyl)methoxy]phenoxy]phenyl]-6-(difluoromethyl)pyridazine-3,5-dione

2-[3,5-dichloro-4-[3-(3-hydroxyazetidin-1-yl)sulfonyl-4-[(4-methoxyphenyl)methoxy]phenoxy]phenyl]-6-(difluoromethyl)pyridazine-3,5-dione (PubChem CID 159283482) has the molecular formula C28H23Cl2F2N3O8S and a molecular weight of 670.47 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[3-(3-hydroxyazetidin-1-yl)sulfonyl-4-[(4-methoxyphenyl)methoxy]phenoxy]phenyl]-6-(difluoromethyl)pyridazine-3,5-dione.

Molecular Properties

• Compound Name: 2-[3,5-dichloro-4-[3-(3-hydroxyazetidin-1-yl)sulfonyl-4-[(4-methoxyphenyl)methoxy]phenoxy]phenyl]-6-(difluoromethyl)pyridazine-3,5-dione
• PubChem CID: 159283482
• Molecular Formula: C28H23Cl2F2N3O8S
• Molecular Weight: 670.47 g/mol
• Exact Mass: 669.06
• IUPAC Name: 2-[3,5-dichloro-4-[3-(3-hydroxyazetidin-1-yl)sulfonyl-4-[(4-methoxyphenyl)methoxy]phenoxy]phenyl]-6-(difluoromethyl)pyridazine-3,5-dione
• SMILES: COc1ccc(COc2ccc(Oc3c(Cl)cc(N4N=C(C(F)F)C(=O)CC4=O)cc3Cl)cc2S(=O)(=O)N2CC(O)C2)cc1
• InChI: InChI=1S/C28H23Cl2F2N3O8S/c1-41-18-4-2-15(3-5-18)14-42-23-7-6-19(10-24(23)44(39,40)34-12-17(36)13-34)43-27-20(29)8-16(9-21(27)30)35-25(38)11-22(37)26(33-35)28(31)32/h2-10,17,28,36H,11-14H2,1H3
• InChIKey: BLPHZUIXORTFRY-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 135.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.47
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[3-(3-hydroxyazetidin-1-yl)sulfonyl-4-[(4-methoxyphenyl)methoxy]phenoxy]phenyl]-6-(difluoromethyl)pyridazine-3,5-dione?

The IUPAC name of 2-[3,5-dichloro-4-[3-(3-hydroxyazetidin-1-yl)sulfonyl-4-[(4-methoxyphenyl)methoxy]phenoxy]phenyl]-6-(difluoromethyl)pyridazine-3,5-dione (CID 159283482) is 2-[3,5-dichloro-4-[3-(3-hydroxyazetidin-1-yl)sulfonyl-4-[(4-methoxyphenyl)methoxy]phenoxy]phenyl]-6-(difluoromethyl)pyridazine-3,5-dione.

What is the SMILES notation for 2-[3,5-dichloro-4-[3-(3-hydroxyazetidin-1-yl)sulfonyl-4-[(4-methoxyphenyl)methoxy]phenoxy]phenyl]-6-(difluoromethyl)pyridazine-3,5-dione?

The canonical SMILES for 2-[3,5-dichloro-4-[3-(3-hydroxyazetidin-1-yl)sulfonyl-4-[(4-methoxyphenyl)methoxy]phenoxy]phenyl]-6-(difluoromethyl)pyridazine-3,5-dione is COc1ccc(COc2ccc(Oc3c(Cl)cc(N4N=C(C(F)F)C(=O)CC4=O)cc3Cl)cc2S(=O)(=O)N2CC(O)C2)cc1.

What is the InChIKey of 2-[3,5-dichloro-4-[3-(3-hydroxyazetidin-1-yl)sulfonyl-4-[(4-methoxyphenyl)methoxy]phenoxy]phenyl]-6-(difluoromethyl)pyridazine-3,5-dione?

The InChIKey is BLPHZUIXORTFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2F2N3O8S/c1-41-18-4-2-15(3-5-18)14-42-23-7-6-19(10-24(23)44(39,40)34-12-17(36)13-34)43-27-20(29)8-16(9-21(27)30)35-25(38)11-22(37)26(33-35)28(31)32/h2-10,17,28,36H,11-14H2,1H3.

What are the key properties of 2-[3,5-dichloro-4-[3-(3-hydroxyazetidin-1-yl)sulfonyl-4-[(4-methoxyphenyl)methoxy]phenoxy]phenyl]-6-(difluoromethyl)pyridazine-3,5-dione?

2-[3,5-dichloro-4-[3-(3-hydroxyazetidin-1-yl)sulfonyl-4-[(4-methoxyphenyl)methoxy]phenoxy]phenyl]-6-(difluoromethyl)pyridazine-3,5-dione has a molecular weight of 670.47 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dichloro-4-[3-(3-hydroxyazetidin-1-yl)sulfonyl-4-[(4-methoxyphenyl)methoxy]phenoxy]phenyl]-6-(difluoromethyl)pyridazine-3,5-dione is sourced from PubChem (CID 159283482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).