1-[2-(difluoromethoxy)-4-methylphenyl]-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylic acid

C19H22F2NO6P — CID 88708528

About 1-[2-(difluoromethoxy)-4-methylphenyl]-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylic acid

1-[2-(difluoromethoxy)-4-methylphenyl]-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylic acid (PubChem CID 88708528) has the molecular formula C19H22F2NO6P and a molecular weight of 429.36 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-4-methylphenyl]-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-(difluoromethoxy)-4-methylphenyl]-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylic acid
• PubChem CID: 88708528
• Molecular Formula: C19H22F2NO6P
• Molecular Weight: 429.36 g/mol
• Exact Mass: 429.12
• IUPAC Name: 1-[2-(difluoromethoxy)-4-methylphenyl]-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylic acid
• SMILES: CC1=C(C(=O)O)CC(P2(=O)OCCCO2)=C(C)N1c1ccc(C)cc1OC(F)F
• InChI: InChI=1S/C19H22F2NO6P/c1-11-5-6-15(16(9-11)28-19(20)21)22-12(2)14(18(23)24)10-17(13(22)3)29(25)26-7-4-8-27-29/h5-6,9,19H,4,7-8,10H2,1-3H3,(H,23,24)
• InChIKey: IDPASTIZZKYIIJ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.36
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-4-methylphenyl]-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylic acid?

The IUPAC name of 1-[2-(difluoromethoxy)-4-methylphenyl]-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylic acid (CID 88708528) is 1-[2-(difluoromethoxy)-4-methylphenyl]-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylic acid.

What is the SMILES notation for 1-[2-(difluoromethoxy)-4-methylphenyl]-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylic acid?

The canonical SMILES for 1-[2-(difluoromethoxy)-4-methylphenyl]-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylic acid is CC1=C(C(=O)O)CC(P2(=O)OCCCO2)=C(C)N1c1ccc(C)cc1OC(F)F.

What is the InChIKey of 1-[2-(difluoromethoxy)-4-methylphenyl]-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylic acid?

The InChIKey is IDPASTIZZKYIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2NO6P/c1-11-5-6-15(16(9-11)28-19(20)21)22-12(2)14(18(23)24)10-17(13(22)3)29(25)26-7-4-8-27-29/h5-6,9,19H,4,7-8,10H2,1-3H3,(H,23,24).

What are the key properties of 1-[2-(difluoromethoxy)-4-methylphenyl]-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylic acid?

1-[2-(difluoromethoxy)-4-methylphenyl]-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylic acid has a molecular weight of 429.36 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(difluoromethoxy)-4-methylphenyl]-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 88708528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).