2-[[4-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione

C20H12F6N2O4 — CID 11259649

IUPAC2-[[4-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
SMILESO=c1[nH]c(=O)n(Cc2ccc(C#CCOc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)o1
InChIInChI=1S/C20H12F6N2O4/c21-19(22,23)14-8-15(20(24,25)26)10-16(9-14)31-7-1-2-12-3-5-13(6-4-12)11-28-17(29)27-18(30)32-28/h3-6,8-10H,7,11H2,(H,27,29,30)
InChIKeyPNTWXEAJDQNKLB-UHFFFAOYSA-N
MW458.31 g/mol
LogP3.65
Rot. Bonds4

About 2-[[4-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione

2-[[4-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione (PubChem CID 11259649) has the molecular formula C20H12F6N2O4 and a molecular weight of 458.31 g/mol. Its IUPAC name is 2-[[4-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione.

Molecular Properties

Compound Name2-[[4-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
PubChem CID11259649
Molecular FormulaC20H12F6N2O4
Molecular Weight458.31 g/mol
Exact Mass458.07
IUPAC Name2-[[4-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
SMILESO=c1[nH]c(=O)n(Cc2ccc(C#CCOc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)o1
InChIInChI=1S/C20H12F6N2O4/c21-19(22,23)14-8-15(20(24,25)26)10-16(9-14)31-7-1-2-12-3-5-13(6-4-12)11-28-17(29)27-18(30)32-28/h3-6,8-10H,7,11H2,(H,27,29,30)
InChIKeyPNTWXEAJDQNKLB-UHFFFAOYSA-N
XLogP3.65
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?
The IUPAC name of 2-[[4-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione (CID 11259649) is 2-[[4-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione.
What is the SMILES notation for 2-[[4-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?
The canonical SMILES for 2-[[4-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione is O=c1[nH]c(=O)n(Cc2ccc(C#CCOc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)o1.
What is the InChIKey of 2-[[4-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?
The InChIKey is PNTWXEAJDQNKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F6N2O4/c21-19(22,23)14-8-15(20(24,25)26)10-16(9-14)31-7-1-2-12-3-5-13(6-4-12)11-28-17(29)27-18(30)32-28/h3-6,8-10H,7,11H2,(H,27,29,30).
What are the key properties of 2-[[4-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?
2-[[4-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione has a molecular weight of 458.31 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione is sourced from PubChem (CID 11259649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).