[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl] 2-bis(phenylmethoxy)phosphoryloxyacetate

C32H25ClF3N2O8P — CID 21218592

IUPAC[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl] 2-bis(phenylmethoxy)phosphoryloxyacetate
SMILESO=C(COP(=O)(OCc1ccccc1)OCc1ccccc1)Oc1ccc(Cl)cc1Cn1nc(-c2ccc(C(F)(F)F)cc2)oc1=O
InChIInChI=1S/C32H25ClF3N2O8P/c33-27-15-16-28(25(17-27)18-38-31(40)46-30(37-38)24-11-13-26(14-12-24)32(34,35)36)45-29(39)21-44-47(41,42-19-22-7-3-1-4-8-22)43-20-23-9-5-2-6-10-23/h1-17H,18-21H2
InChIKeyOEIUZGXXBYGANW-UHFFFAOYSA-N
MW688.98 g/mol
LogP7.69
Rot. Bonds13

About [4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl] 2-bis(phenylmethoxy)phosphoryloxyacetate

[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl] 2-bis(phenylmethoxy)phosphoryloxyacetate (PubChem CID 21218592) has the molecular formula C32H25ClF3N2O8P and a molecular weight of 688.98 g/mol. Its IUPAC name is [4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl] 2-bis(phenylmethoxy)phosphoryloxyacetate.

Molecular Properties

Compound Name[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl] 2-bis(phenylmethoxy)phosphoryloxyacetate
PubChem CID21218592
Molecular FormulaC32H25ClF3N2O8P
Molecular Weight688.98 g/mol
Exact Mass688.10
IUPAC Name[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl] 2-bis(phenylmethoxy)phosphoryloxyacetate
SMILESO=C(COP(=O)(OCc1ccccc1)OCc1ccccc1)Oc1ccc(Cl)cc1Cn1nc(-c2ccc(C(F)(F)F)cc2)oc1=O
InChIInChI=1S/C32H25ClF3N2O8P/c33-27-15-16-28(25(17-27)18-38-31(40)46-30(37-38)24-11-13-26(14-12-24)32(34,35)36)45-29(39)21-44-47(41,42-19-22-7-3-1-4-8-22)43-20-23-9-5-2-6-10-23/h1-17H,18-21H2
InChIKeyOEIUZGXXBYGANW-UHFFFAOYSA-N
XLogP7.69
TPSA119.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.98
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl] 2-bis(phenylmethoxy)phosphoryloxyacetate?
The IUPAC name of [4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl] 2-bis(phenylmethoxy)phosphoryloxyacetate (CID 21218592) is [4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl] 2-bis(phenylmethoxy)phosphoryloxyacetate.
What is the SMILES notation for [4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl] 2-bis(phenylmethoxy)phosphoryloxyacetate?
The canonical SMILES for [4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl] 2-bis(phenylmethoxy)phosphoryloxyacetate is O=C(COP(=O)(OCc1ccccc1)OCc1ccccc1)Oc1ccc(Cl)cc1Cn1nc(-c2ccc(C(F)(F)F)cc2)oc1=O.
What is the InChIKey of [4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl] 2-bis(phenylmethoxy)phosphoryloxyacetate?
The InChIKey is OEIUZGXXBYGANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClF3N2O8P/c33-27-15-16-28(25(17-27)18-38-31(40)46-30(37-38)24-11-13-26(14-12-24)32(34,35)36)45-29(39)21-44-47(41,42-19-22-7-3-1-4-8-22)43-20-23-9-5-2-6-10-23/h1-17H,18-21H2.
What are the key properties of [4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl] 2-bis(phenylmethoxy)phosphoryloxyacetate?
[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl] 2-bis(phenylmethoxy)phosphoryloxyacetate has a molecular weight of 688.98 g/mol, XLogP of 7.69, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl] 2-bis(phenylmethoxy)phosphoryloxyacetate is sourced from PubChem (CID 21218592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).