5-[(2,5-difluoro-3-methylphenoxy)methyl]-2-methylidene-1,3-oxazolidine;5-[(2-fluoro-3,5-dimethylphenoxy)methyl]-2-methylidene-1,3-oxazolidine;5-[(3-fluoro-5-methylphenoxy)methyl]-1,3-oxazolidin-2-one

C36H41F4N3O7 — CID 159887271

IUPAC5-[(2,5-difluoro-3-methylphenoxy)methyl]-2-methylidene-1,3-oxazolidine;5-[(2-fluoro-3,5-dimethylphenoxy)methyl]-2-methylidene-1,3-oxazolidine;5-[(3-fluoro-5-methylphenoxy)methyl]-1,3-oxazolidin-2-one
SMILESC=C1NCC(COc2cc(C)cc(C)c2F)O1.C=C1NCC(COc2cc(F)cc(C)c2F)O1.Cc1cc(F)cc(OCC2CNC(=O)O2)c1
InChIInChI=1S/C13H16FNO2.C12H13F2NO2.C11H12FNO3/c1-8-4-9(2)13(14)12(5-8)16-7-11-6-15-10(3)17-11;1-7-3-9(13)4-11(12(7)14)16-6-10-5-15-8(2)17-10;1-7-2-8(12)4-9(3-7)15-6-10-5-13-11(14)16-10/h4-5,11,15H,3,6-7H2,1-2H3;3-4,10,15H,2,5-6H2,1H3;2-4,10H,5-6H2,1H3,(H,13,14)
InChIKeyNUHHTEKNRPLMCX-UHFFFAOYSA-N
MW703.73 g/mol
LogP6.01
Rot. Bonds9

About 5-[(2,5-difluoro-3-methylphenoxy)methyl]-2-methylidene-1,3-oxazolidine;5-[(2-fluoro-3,5-dimethylphenoxy)methyl]-2-methylidene-1,3-oxazolidine;5-[(3-fluoro-5-methylphenoxy)methyl]-1,3-oxazolidin-2-one

5-[(2,5-difluoro-3-methylphenoxy)methyl]-2-methylidene-1,3-oxazolidine;5-[(2-fluoro-3,5-dimethylphenoxy)methyl]-2-methylidene-1,3-oxazolidine;5-[(3-fluoro-5-methylphenoxy)methyl]-1,3-oxazolidin-2-one (PubChem CID 159887271) has the molecular formula C36H41F4N3O7 and a molecular weight of 703.73 g/mol. Its IUPAC name is 5-[(2,5-difluoro-3-methylphenoxy)methyl]-2-methylidene-1,3-oxazolidine;5-[(2-fluoro-3,5-dimethylphenoxy)methyl]-2-methylidene-1,3-oxazolidine;5-[(3-fluoro-5-methylphenoxy)methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-[(2,5-difluoro-3-methylphenoxy)methyl]-2-methylidene-1,3-oxazolidine;5-[(2-fluoro-3,5-dimethylphenoxy)methyl]-2-methylidene-1,3-oxazolidine;5-[(3-fluoro-5-methylphenoxy)methyl]-1,3-oxazolidin-2-one
PubChem CID159887271
Molecular FormulaC36H41F4N3O7
Molecular Weight703.73 g/mol
Exact Mass703.29
IUPAC Name5-[(2,5-difluoro-3-methylphenoxy)methyl]-2-methylidene-1,3-oxazolidine;5-[(2-fluoro-3,5-dimethylphenoxy)methyl]-2-methylidene-1,3-oxazolidine;5-[(3-fluoro-5-methylphenoxy)methyl]-1,3-oxazolidin-2-one
SMILESC=C1NCC(COc2cc(C)cc(C)c2F)O1.C=C1NCC(COc2cc(F)cc(C)c2F)O1.Cc1cc(F)cc(OCC2CNC(=O)O2)c1
InChIInChI=1S/C13H16FNO2.C12H13F2NO2.C11H12FNO3/c1-8-4-9(2)13(14)12(5-8)16-7-11-6-15-10(3)17-11;1-7-3-9(13)4-11(12(7)14)16-6-10-5-15-8(2)17-10;1-7-2-8(12)4-9(3-7)15-6-10-5-13-11(14)16-10/h4-5,11,15H,3,6-7H2,1-2H3;3-4,10,15H,2,5-6H2,1H3;2-4,10H,5-6H2,1H3,(H,13,14)
InChIKeyNUHHTEKNRPLMCX-UHFFFAOYSA-N
XLogP6.01
TPSA108.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.73
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[(2,5-difluoro-3-methylphenoxy)methyl]-2-methylidene-1,3-oxazolidine;5-[(2-fluoro-3,5-dimethylphenoxy)methyl]-2-methylidene-1,3-oxazolidine;5-[(3-fluoro-5-methylphenoxy)methyl]-1,3-oxazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-difluoro-3-methylphenoxy)methyl]-2-methylidene-1,3-oxazolidine;5-[(2-fluoro-3,5-dimethylphenoxy)methyl]-2-methylidene-1,3-oxazolidine;5-[(3-fluoro-5-methylphenoxy)methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 5-[(2,5-difluoro-3-methylphenoxy)methyl]-2-methylidene-1,3-oxazolidine;5-[(2-fluoro-3,5-dimethylphenoxy)methyl]-2-methylidene-1,3-oxazolidine;5-[(3-fluoro-5-methylphenoxy)methyl]-1,3-oxazolidin-2-one (CID 159887271) is 5-[(2,5-difluoro-3-methylphenoxy)methyl]-2-methylidene-1,3-oxazolidine;5-[(2-fluoro-3,5-dimethylphenoxy)methyl]-2-methylidene-1,3-oxazolidine;5-[(3-fluoro-5-methylphenoxy)methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-[(2,5-difluoro-3-methylphenoxy)methyl]-2-methylidene-1,3-oxazolidine;5-[(2-fluoro-3,5-dimethylphenoxy)methyl]-2-methylidene-1,3-oxazolidine;5-[(3-fluoro-5-methylphenoxy)methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-[(2,5-difluoro-3-methylphenoxy)methyl]-2-methylidene-1,3-oxazolidine;5-[(2-fluoro-3,5-dimethylphenoxy)methyl]-2-methylidene-1,3-oxazolidine;5-[(3-fluoro-5-methylphenoxy)methyl]-1,3-oxazolidin-2-one is C=C1NCC(COc2cc(C)cc(C)c2F)O1.C=C1NCC(COc2cc(F)cc(C)c2F)O1.Cc1cc(F)cc(OCC2CNC(=O)O2)c1.
What is the InChIKey of 5-[(2,5-difluoro-3-methylphenoxy)methyl]-2-methylidene-1,3-oxazolidine;5-[(2-fluoro-3,5-dimethylphenoxy)methyl]-2-methylidene-1,3-oxazolidine;5-[(3-fluoro-5-methylphenoxy)methyl]-1,3-oxazolidin-2-one?
The InChIKey is NUHHTEKNRPLMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2.C12H13F2NO2.C11H12FNO3/c1-8-4-9(2)13(14)12(5-8)16-7-11-6-15-10(3)17-11;1-7-3-9(13)4-11(12(7)14)16-6-10-5-15-8(2)17-10;1-7-2-8(12)4-9(3-7)15-6-10-5-13-11(14)16-10/h4-5,11,15H,3,6-7H2,1-2H3;3-4,10,15H,2,5-6H2,1H3;2-4,10H,5-6H2,1H3,(H,13,14).
What are the key properties of 5-[(2,5-difluoro-3-methylphenoxy)methyl]-2-methylidene-1,3-oxazolidine;5-[(2-fluoro-3,5-dimethylphenoxy)methyl]-2-methylidene-1,3-oxazolidine;5-[(3-fluoro-5-methylphenoxy)methyl]-1,3-oxazolidin-2-one?
5-[(2,5-difluoro-3-methylphenoxy)methyl]-2-methylidene-1,3-oxazolidine;5-[(2-fluoro-3,5-dimethylphenoxy)methyl]-2-methylidene-1,3-oxazolidine;5-[(3-fluoro-5-methylphenoxy)methyl]-1,3-oxazolidin-2-one has a molecular weight of 703.73 g/mol, XLogP of 6.01, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-difluoro-3-methylphenoxy)methyl]-2-methylidene-1,3-oxazolidine;5-[(2-fluoro-3,5-dimethylphenoxy)methyl]-2-methylidene-1,3-oxazolidine;5-[(3-fluoro-5-methylphenoxy)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 159887271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).