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

C18H11ClF4N2O4 — CID 18364642

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

3-[4-chloro-2-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione (PubChem CID 18364642) has the molecular formula C18H11ClF4N2O4 and a molecular weight of 430.74 g/mol. Its IUPAC name is 3-[4-chloro-2-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[4-chloro-2-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione
• PubChem CID: 18364642
• Molecular Formula: C18H11ClF4N2O4
• Molecular Weight: 430.74 g/mol
• Exact Mass: 430.03
• IUPAC Name: 3-[4-chloro-2-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione
• SMILES: CC(C)=C1OC(=O)N(c2cc(Oc3ncccc3C(F)(F)F)c(Cl)cc2F)C1=O
• InChI: InChI=1S/C18H11ClF4N2O4/c1-8(2)14-16(26)25(17(27)29-14)12-7-13(10(19)6-11(12)20)28-15-9(18(21,22)23)4-3-5-24-15/h3-7H,1-2H3
• InChIKey: DENJTMHLUDJAKF-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 68.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.74
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-fluoro-5-[[3-(trifluoromethyl)-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-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione (CID 18364642) is 3-[4-chloro-2-fluoro-5-[[3-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione is CC(C)=C1OC(=O)N(c2cc(Oc3ncccc3C(F)(F)F)c(Cl)cc2F)C1=O.

What is the InChIKey of 3-[4-chloro-2-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione?

The InChIKey is DENJTMHLUDJAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF4N2O4/c1-8(2)14-16(26)25(17(27)29-14)12-7-13(10(19)6-11(12)20)28-15-9(18(21,22)23)4-3-5-24-15/h3-7H,1-2H3.

What are the key properties of 3-[4-chloro-2-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione?

3-[4-chloro-2-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione has a molecular weight of 430.74 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-2-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione is sourced from PubChem (CID 18364642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).