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

C26H20ClF4NO6 — CID 66697003

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

methyl 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]-2-fluorobenzoate (PubChem CID 66697003) has the molecular formula C26H20ClF4NO6 and a molecular weight of 553.89 g/mol. Its IUPAC name is methyl 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]-2-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]-2-fluorobenzoate
• PubChem CID: 66697003
• Molecular Formula: C26H20ClF4NO6
• Molecular Weight: 553.89 g/mol
• Exact Mass: 553.09
• IUPAC Name: methyl 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]-2-fluorobenzoate
• SMILES: COC(=O)c1ccc(Oc2ccc(C(C)C(O)(c3ccc4oc(=O)n(C)c4c3)C(F)(F)F)c(Cl)c2)cc1F
• InChI: InChI=1S/C26H20ClF4NO6/c1-13(25(35,26(29,30)31)14-4-9-22-21(10-14)32(2)24(34)38-22)17-7-5-15(11-19(17)27)37-16-6-8-18(20(28)12-16)23(33)36-3/h4-13,35H,1-3H3
• InChIKey: OFXNFYAZHWSLNO-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.89
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]-2-fluorobenzoate?

The IUPAC name of methyl 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]-2-fluorobenzoate (CID 66697003) is methyl 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]-2-fluorobenzoate.

What is the SMILES notation for methyl 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]-2-fluorobenzoate?

The canonical SMILES for methyl 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]-2-fluorobenzoate is COC(=O)c1ccc(Oc2ccc(C(C)C(O)(c3ccc4oc(=O)n(C)c4c3)C(F)(F)F)c(Cl)c2)cc1F.

What is the InChIKey of methyl 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]-2-fluorobenzoate?

The InChIKey is OFXNFYAZHWSLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF4NO6/c1-13(25(35,26(29,30)31)14-4-9-22-21(10-14)32(2)24(34)38-22)17-7-5-15(11-19(17)27)37-16-6-8-18(20(28)12-16)23(33)36-3/h4-13,35H,1-3H3.

What are the key properties of methyl 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]-2-fluorobenzoate?

methyl 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]-2-fluorobenzoate has a molecular weight of 553.89 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]-2-fluorobenzoate is sourced from PubChem (CID 66697003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).