3-[[5-chloro-2-(phosphanyloxymethoxy)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one

C17H13ClF3N2O4P — CID 70021937

IUPAC3-[[5-chloro-2-(phosphanyloxymethoxy)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one
SMILESO=c1oc(-c2ccc(C(F)(F)F)cc2)nn1Cc1cc(Cl)ccc1OCOP
InChIInChI=1S/C17H13ClF3N2O4P/c18-13-5-6-14(25-9-26-28)11(7-13)8-23-16(24)27-15(22-23)10-1-3-12(4-2-10)17(19,20)21/h1-7H,8-9,28H2
InChIKeyWNMICHHJQDFERN-UHFFFAOYSA-N
MW432.72 g/mol
LogP4.37
Rot. Bonds6

About 3-[[5-chloro-2-(phosphanyloxymethoxy)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one

3-[[5-chloro-2-(phosphanyloxymethoxy)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one (PubChem CID 70021937) has the molecular formula C17H13ClF3N2O4P and a molecular weight of 432.72 g/mol. Its IUPAC name is 3-[[5-chloro-2-(phosphanyloxymethoxy)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[[5-chloro-2-(phosphanyloxymethoxy)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one
PubChem CID70021937
Molecular FormulaC17H13ClF3N2O4P
Molecular Weight432.72 g/mol
Exact Mass432.03
IUPAC Name3-[[5-chloro-2-(phosphanyloxymethoxy)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one
SMILESO=c1oc(-c2ccc(C(F)(F)F)cc2)nn1Cc1cc(Cl)ccc1OCOP
InChIInChI=1S/C17H13ClF3N2O4P/c18-13-5-6-14(25-9-26-28)11(7-13)8-23-16(24)27-15(22-23)10-1-3-12(4-2-10)17(19,20)21/h1-7H,8-9,28H2
InChIKeyWNMICHHJQDFERN-UHFFFAOYSA-N
XLogP4.37
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.72
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-(phosphanyloxymethoxy)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[[5-chloro-2-(phosphanyloxymethoxy)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one (CID 70021937) is 3-[[5-chloro-2-(phosphanyloxymethoxy)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[[5-chloro-2-(phosphanyloxymethoxy)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[[5-chloro-2-(phosphanyloxymethoxy)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one is O=c1oc(-c2ccc(C(F)(F)F)cc2)nn1Cc1cc(Cl)ccc1OCOP.
What is the InChIKey of 3-[[5-chloro-2-(phosphanyloxymethoxy)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one?
The InChIKey is WNMICHHJQDFERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N2O4P/c18-13-5-6-14(25-9-26-28)11(7-13)8-23-16(24)27-15(22-23)10-1-3-12(4-2-10)17(19,20)21/h1-7H,8-9,28H2.
What are the key properties of 3-[[5-chloro-2-(phosphanyloxymethoxy)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one?
3-[[5-chloro-2-(phosphanyloxymethoxy)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one has a molecular weight of 432.72 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-2-(phosphanyloxymethoxy)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 70021937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).