ethyl 2-[4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]phenoxy]acetate

C28H25ClF3NO6 — CID 59507331

IUPACethyl 2-[4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2ccc([C@@H](C)[C@@](O)(c3ccc4oc(=O)n(C)c4c3)C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C28H25ClF3NO6/c1-4-37-25(34)15-38-20-9-5-17(6-10-20)18-7-11-21(22(29)13-18)16(2)27(36,28(30,31)32)19-8-12-24-23(14-19)33(3)26(35)39-24/h5-14,16,36H,4,15H2,1-3H3/t16-,27-/m1/s1
InChIKeyJPCRBAJLEFQEEB-CHAGWJKLSA-N
MW563.96 g/mol
LogP5.95
Rot. Bonds8

About ethyl 2-[4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]phenoxy]acetate

ethyl 2-[4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]phenoxy]acetate (PubChem CID 59507331) has the molecular formula C28H25ClF3NO6 and a molecular weight of 563.96 g/mol. Its IUPAC name is ethyl 2-[4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]phenoxy]acetate
PubChem CID59507331
Molecular FormulaC28H25ClF3NO6
Molecular Weight563.96 g/mol
Exact Mass563.13
IUPAC Nameethyl 2-[4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2ccc([C@@H](C)[C@@](O)(c3ccc4oc(=O)n(C)c4c3)C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C28H25ClF3NO6/c1-4-37-25(34)15-38-20-9-5-17(6-10-20)18-7-11-21(22(29)13-18)16(2)27(36,28(30,31)32)19-8-12-24-23(14-19)33(3)26(35)39-24/h5-14,16,36H,4,15H2,1-3H3/t16-,27-/m1/s1
InChIKeyJPCRBAJLEFQEEB-CHAGWJKLSA-N
XLogP5.95
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.96
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]phenoxy]acetate (CID 59507331) is ethyl 2-[4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]phenoxy]acetate is CCOC(=O)COc1ccc(-c2ccc([C@@H](C)[C@@](O)(c3ccc4oc(=O)n(C)c4c3)C(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of ethyl 2-[4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]phenoxy]acetate?
The InChIKey is JPCRBAJLEFQEEB-CHAGWJKLSA-N. The full InChI is InChI=1S/C28H25ClF3NO6/c1-4-37-25(34)15-38-20-9-5-17(6-10-20)18-7-11-21(22(29)13-18)16(2)27(36,28(30,31)32)19-8-12-24-23(14-19)33(3)26(35)39-24/h5-14,16,36H,4,15H2,1-3H3/t16-,27-/m1/s1.
What are the key properties of ethyl 2-[4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]phenoxy]acetate?
ethyl 2-[4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]phenoxy]acetate has a molecular weight of 563.96 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]phenoxy]acetate is sourced from PubChem (CID 59507331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).