3-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione

C17H11ClFN3O6 — CID 18364639

IUPAC3-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione
SMILESCC(C)=C1OC(=O)N(c2cc(Oc3ncccc3[N+](=O)[O-])c(Cl)cc2F)C1=O
InChIInChI=1S/C17H11ClFN3O6/c1-8(2)14-16(23)21(17(24)28-14)12-7-13(9(18)6-10(12)19)27-15-11(22(25)26)4-3-5-20-15/h3-7H,1-2H3
InChIKeyLUWXGZLFIGSEPX-UHFFFAOYSA-N
MW407.74 g/mol
LogP4.35
Rot. Bonds4

About 3-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione

3-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione (PubChem CID 18364639) has the molecular formula C17H11ClFN3O6 and a molecular weight of 407.74 g/mol. Its IUPAC name is 3-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione.

Molecular Properties

Compound Name3-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione
PubChem CID18364639
Molecular FormulaC17H11ClFN3O6
Molecular Weight407.74 g/mol
Exact Mass407.03
IUPAC Name3-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione
SMILESCC(C)=C1OC(=O)N(c2cc(Oc3ncccc3[N+](=O)[O-])c(Cl)cc2F)C1=O
InChIInChI=1S/C17H11ClFN3O6/c1-8(2)14-16(23)21(17(24)28-14)12-7-13(9(18)6-10(12)19)27-15-11(22(25)26)4-3-5-20-15/h3-7H,1-2H3
InChIKeyLUWXGZLFIGSEPX-UHFFFAOYSA-N
XLogP4.35
TPSA111.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.74
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-chloro-2-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione
CID 18364642
3-(4-chloro-2-fluoro-5-methoxyphenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione
CID 14695619
2-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-(trifluoromethyl)pyridazin-3-one
CID 18364638
3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,2-dimethyl-3,5-diphenylpyrazol-2-ium
CID 70137371
3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;methyl N-(4-aminophenyl)sulfonylcarbamate
CID 70137822
3-[4-chloro-2-fluoro-5-[[2-(2-oxopropoxy)-3-pyridinyl]oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 123207843
[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl] acetate
CID 70151063
3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione
CID 70136315
ethyl 2-[[3-[2-chloro-5-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-4-fluorophenoxy]-2-pyridinyl]oxy]acetate
CID 149136269
2-(3,5-dimethylphenoxy)-3-nitropyridine
CID 12675961
1-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]ethanone
CID 40676941
N-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]acetamide
CID 139944390

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione?
The IUPAC name of 3-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione (CID 18364639) is 3-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione.
What is the SMILES notation for 3-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione?
The canonical SMILES for 3-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione is CC(C)=C1OC(=O)N(c2cc(Oc3ncccc3[N+](=O)[O-])c(Cl)cc2F)C1=O.
What is the InChIKey of 3-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione?
The InChIKey is LUWXGZLFIGSEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN3O6/c1-8(2)14-16(23)21(17(24)28-14)12-7-13(9(18)6-10(12)19)27-15-11(22(25)26)4-3-5-20-15/h3-7H,1-2H3.
What are the key properties of 3-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione?
3-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione has a molecular weight of 407.74 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione is sourced from PubChem (CID 18364639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).