methyl 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]-3-fluorobenzoate

C26H20ClF4NO5 — CID 59507334

About methyl 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]-3-fluorobenzoate

methyl 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]-3-fluorobenzoate (PubChem CID 59507334) has the molecular formula C26H20ClF4NO5 and a molecular weight of 537.89 g/mol. Its IUPAC name is methyl 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]-3-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 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]-3-fluorobenzoate
• PubChem CID: 59507334
• Molecular Formula: C26H20ClF4NO5
• Molecular Weight: 537.89 g/mol
• Exact Mass: 537.10
• IUPAC Name: methyl 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]-3-fluorobenzoate
• SMILES: COC(=O)c1ccc(-c2ccc([C@@H](C)[C@@](O)(c3ccc4oc(=O)n(C)c4c3)C(F)(F)F)c(Cl)c2)c(F)c1
• InChI: InChI=1S/C26H20ClF4NO5/c1-13(25(35,26(29,30)31)16-6-9-22-21(12-16)32(2)24(34)37-22)17-7-4-14(10-19(17)27)18-8-5-15(11-20(18)28)23(33)36-3/h4-13,35H,1-3H3/t13-,25-/m1/s1
• InChIKey: GASBLOHQHKPTJA-YMXBGEKHSA-N
• XLogP: 5.93
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.89
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 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]-3-fluorobenzoate?

The IUPAC name of methyl 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]-3-fluorobenzoate (CID 59507334) is methyl 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]-3-fluorobenzoate.

What is the SMILES notation for methyl 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]-3-fluorobenzoate?

The canonical SMILES for methyl 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]-3-fluorobenzoate is COC(=O)c1ccc(-c2ccc([C@@H](C)[C@@](O)(c3ccc4oc(=O)n(C)c4c3)C(F)(F)F)c(Cl)c2)c(F)c1.

What is the InChIKey of methyl 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]-3-fluorobenzoate?

The InChIKey is GASBLOHQHKPTJA-YMXBGEKHSA-N. The full InChI is InChI=1S/C26H20ClF4NO5/c1-13(25(35,26(29,30)31)16-6-9-22-21(12-16)32(2)24(34)37-22)17-7-4-14(10-19(17)27)18-8-5-15(11-20(18)28)23(33)36-3/h4-13,35H,1-3H3/t13-,25-/m1/s1.

What are the key properties of methyl 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]-3-fluorobenzoate?

methyl 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]-3-fluorobenzoate has a molecular weight of 537.89 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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]-3-fluorobenzoate is sourced from PubChem (CID 59507334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).