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

IUPAC3-[4-chloro-2-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione
SMILESCC(C)=C1OC(=O)N(c2cc(Oc3ncccc3C(F)(F)F)c(Cl)cc2F)C1=O
InChIInChI=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
InChIKeyDENJTMHLUDJAKF-UHFFFAOYSA-N
MW430.74 g/mol
LogP5.46
Rot. Bonds3

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 Name3-[4-chloro-2-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione
PubChem CID18364642
Molecular FormulaC18H11ClF4N2O4
Molecular Weight430.74 g/mol
Exact Mass430.03
IUPAC Name3-[4-chloro-2-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione
SMILESCC(C)=C1OC(=O)N(c2cc(Oc3ncccc3C(F)(F)F)c(Cl)cc2F)C1=O
InChIInChI=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
InChIKeyDENJTMHLUDJAKF-UHFFFAOYSA-N
XLogP5.46
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.74
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).