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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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).