(2-oxo-2-pyrrolidin-1-ylethyl) 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetate

C28H22ClF3N2O5 — CID 23540738

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetate
SMILESO=C(OCC(=O)N1CCCC1)C(Oc1ccc(Cl)cc1-c1nc2ccccc2o1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H22ClF3N2O5/c29-19-10-11-22(20(15-19)26-33-21-8-1-2-9-23(21)39-26)38-25(17-6-5-7-18(14-17)28(30,31)32)27(36)37-16-24(35)34-12-3-4-13-34/h1-2,5-11,14-15,25H,3-4,12-13,16H2
InChIKeyRLEFWOOBRCFQTD-UHFFFAOYSA-N
MW558.94 g/mol
LogP6.45
Rot. Bonds7

About (2-oxo-2-pyrrolidin-1-ylethyl) 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetate

(2-oxo-2-pyrrolidin-1-ylethyl) 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 23540738) has the molecular formula C28H22ClF3N2O5 and a molecular weight of 558.94 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID23540738
Molecular FormulaC28H22ClF3N2O5
Molecular Weight558.94 g/mol
Exact Mass558.12
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetate
SMILESO=C(OCC(=O)N1CCCC1)C(Oc1ccc(Cl)cc1-c1nc2ccccc2o1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H22ClF3N2O5/c29-19-10-11-22(20(15-19)26-33-21-8-1-2-9-23(21)39-26)38-25(17-6-5-7-18(14-17)28(30,31)32)27(36)37-16-24(35)34-12-3-4-13-34/h1-2,5-11,14-15,25H,3-4,12-13,16H2
InChIKeyRLEFWOOBRCFQTD-UHFFFAOYSA-N
XLogP6.45
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.94
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetate (CID 23540738) is (2-oxo-2-pyrrolidin-1-ylethyl) 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetate is O=C(OCC(=O)N1CCCC1)C(Oc1ccc(Cl)cc1-c1nc2ccccc2o1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is RLEFWOOBRCFQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF3N2O5/c29-19-10-11-22(20(15-19)26-33-21-8-1-2-9-23(21)39-26)38-25(17-6-5-7-18(14-17)28(30,31)32)27(36)37-16-24(35)34-12-3-4-13-34/h1-2,5-11,14-15,25H,3-4,12-13,16H2.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetate?
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 558.94 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 23540738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).