ethyl 5-[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]-2-fluorobenzoate

C27H22ClF4NO5 — CID 59507364

About ethyl 5-[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]-2-fluorobenzoate

ethyl 5-[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]-2-fluorobenzoate (PubChem CID 59507364) has the molecular formula C27H22ClF4NO5 and a molecular weight of 551.92 g/mol. Its IUPAC name is ethyl 5-[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]-2-fluorobenzoate.

Molecular Properties

• Compound Name: ethyl 5-[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]-2-fluorobenzoate
• PubChem CID: 59507364
• Molecular Formula: C27H22ClF4NO5
• Molecular Weight: 551.92 g/mol
• Exact Mass: 551.11
• IUPAC Name: ethyl 5-[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]-2-fluorobenzoate
• SMILES: CCOC(=O)c1cc(-c2ccc([C@@H](C)[C@@](O)(c3ccc4oc(=O)n(C)c4c3)C(F)(F)F)c(Cl)c2)ccc1F
• InChI: InChI=1S/C27H22ClF4NO5/c1-4-37-24(34)19-11-15(6-9-21(19)29)16-5-8-18(20(28)12-16)14(2)26(36,27(30,31)32)17-7-10-23-22(13-17)33(3)25(35)38-23/h5-14,36H,4H2,1-3H3/t14-,26-/m1/s1
• InChIKey: HMENPXLRJAHJNW-IYJVBRSBSA-N
• XLogP: 6.32
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.92
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[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]-2-fluorobenzoate?

The IUPAC name of ethyl 5-[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]-2-fluorobenzoate (CID 59507364) is ethyl 5-[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]-2-fluorobenzoate.

What is the SMILES notation for ethyl 5-[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]-2-fluorobenzoate?

The canonical SMILES for ethyl 5-[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]-2-fluorobenzoate is CCOC(=O)c1cc(-c2ccc([C@@H](C)[C@@](O)(c3ccc4oc(=O)n(C)c4c3)C(F)(F)F)c(Cl)c2)ccc1F.

What is the InChIKey of ethyl 5-[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]-2-fluorobenzoate?

The InChIKey is HMENPXLRJAHJNW-IYJVBRSBSA-N. The full InChI is InChI=1S/C27H22ClF4NO5/c1-4-37-24(34)19-11-15(6-9-21(19)29)16-5-8-18(20(28)12-16)14(2)26(36,27(30,31)32)17-7-10-23-22(13-17)33(3)25(35)38-23/h5-14,36H,4H2,1-3H3/t14-,26-/m1/s1.

What are the key properties of ethyl 5-[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]-2-fluorobenzoate?

ethyl 5-[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]-2-fluorobenzoate has a molecular weight of 551.92 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[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]-2-fluorobenzoate is sourced from PubChem (CID 59507364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).