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

C19H22F2NO6P — CID 88708527

IUPAC4-[2-(difluoromethoxy)phenyl]-1,2,6-trimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccccc2OC(F)F)C(P2(=O)OCCCO2)=C(C)N1C
InChIInChI=1S/C19H22F2NO6P/c1-11-15(18(23)24)16(13-7-4-5-8-14(13)28-19(20)21)17(12(2)22(11)3)29(25)26-9-6-10-27-29/h4-5,7-8,16,19H,6,9-10H2,1-3H3,(H,23,24)
InChIKeyISKQMPFYISQVOB-UHFFFAOYSA-N
MW429.36 g/mol
LogP4.54
Rot. Bonds5

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

4-[2-(difluoromethoxy)phenyl]-1,2,6-trimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylic acid (PubChem CID 88708527) has the molecular formula C19H22F2NO6P and a molecular weight of 429.36 g/mol. Its IUPAC name is 4-[2-(difluoromethoxy)phenyl]-1,2,6-trimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(difluoromethoxy)phenyl]-1,2,6-trimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylic acid
PubChem CID88708527
Molecular FormulaC19H22F2NO6P
Molecular Weight429.36 g/mol
Exact Mass429.12
IUPAC Name4-[2-(difluoromethoxy)phenyl]-1,2,6-trimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccccc2OC(F)F)C(P2(=O)OCCCO2)=C(C)N1C
InChIInChI=1S/C19H22F2NO6P/c1-11-15(18(23)24)16(13-7-4-5-8-14(13)28-19(20)21)17(12(2)22(11)3)29(25)26-9-6-10-27-29/h4-5,7-8,16,19H,6,9-10H2,1-3H3,(H,23,24)
InChIKeyISKQMPFYISQVOB-UHFFFAOYSA-N
XLogP4.54
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethoxy)phenyl]-1,2,6-trimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylic acid?
The IUPAC name of 4-[2-(difluoromethoxy)phenyl]-1,2,6-trimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylic acid (CID 88708527) is 4-[2-(difluoromethoxy)phenyl]-1,2,6-trimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[2-(difluoromethoxy)phenyl]-1,2,6-trimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-[2-(difluoromethoxy)phenyl]-1,2,6-trimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2ccccc2OC(F)F)C(P2(=O)OCCCO2)=C(C)N1C.
What is the InChIKey of 4-[2-(difluoromethoxy)phenyl]-1,2,6-trimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylic acid?
The InChIKey is ISKQMPFYISQVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2NO6P/c1-11-15(18(23)24)16(13-7-4-5-8-14(13)28-19(20)21)17(12(2)22(11)3)29(25)26-9-6-10-27-29/h4-5,7-8,16,19H,6,9-10H2,1-3H3,(H,23,24).
What are the key properties of 4-[2-(difluoromethoxy)phenyl]-1,2,6-trimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylic acid?
4-[2-(difluoromethoxy)phenyl]-1,2,6-trimethyl-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 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethoxy)phenyl]-1,2,6-trimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 88708527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).