methyl 1-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylate

C19H22F2NO6P — CID 154478816

IUPACmethyl 1-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2OC(F)F)C(C)=C(P2(=O)OCCCO2)C1
InChIInChI=1S/C19H22F2NO6P/c1-12-14(18(23)25-3)11-17(29(24)26-9-6-10-27-29)13(2)22(12)15-7-4-5-8-16(15)28-19(20)21/h4-5,7-8,19H,6,9-11H2,1-3H3
InChIKeyWYIDUOUGXAAUEH-UHFFFAOYSA-N
MW429.36 g/mol
LogP4.81
Rot. Bonds5

About methyl 1-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylate

methyl 1-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylate (PubChem CID 154478816) has the molecular formula C19H22F2NO6P and a molecular weight of 429.36 g/mol. Its IUPAC name is methyl 1-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylate
PubChem CID154478816
Molecular FormulaC19H22F2NO6P
Molecular Weight429.36 g/mol
Exact Mass429.12
IUPAC Namemethyl 1-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2OC(F)F)C(C)=C(P2(=O)OCCCO2)C1
InChIInChI=1S/C19H22F2NO6P/c1-12-14(18(23)25-3)11-17(29(24)26-9-6-10-27-29)13(2)22(12)15-7-4-5-8-16(15)28-19(20)21/h4-5,7-8,19H,6,9-11H2,1-3H3
InChIKeyWYIDUOUGXAAUEH-UHFFFAOYSA-N
XLogP4.81
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylate?
The IUPAC name of methyl 1-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylate (CID 154478816) is methyl 1-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylate is COC(=O)C1=C(C)N(c2ccccc2OC(F)F)C(C)=C(P2(=O)OCCCO2)C1.
What is the InChIKey of methyl 1-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylate?
The InChIKey is WYIDUOUGXAAUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2NO6P/c1-12-14(18(23)25-3)11-17(29(24)26-9-6-10-27-29)13(2)22(12)15-7-4-5-8-16(15)28-19(20)21/h4-5,7-8,19H,6,9-11H2,1-3H3.
What are the key properties of methyl 1-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylate?
methyl 1-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylate has a molecular weight of 429.36 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylate is sourced from PubChem (CID 154478816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).