methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)butan-2-yl]phenyl]-2-fluorobenzoate

C27H22ClF4NO5 — CID 46926753

About methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)butan-2-yl]phenyl]-2-fluorobenzoate

methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)butan-2-yl]phenyl]-2-fluorobenzoate (PubChem CID 46926753) has the molecular formula C27H22ClF4NO5 and a molecular weight of 551.92 g/mol. Its IUPAC name is methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)butan-2-yl]phenyl]-2-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)butan-2-yl]phenyl]-2-fluorobenzoate
• PubChem CID: 46926753
• Molecular Formula: C27H22ClF4NO5
• Molecular Weight: 551.92 g/mol
• Exact Mass: 551.11
• IUPAC Name: methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)butan-2-yl]phenyl]-2-fluorobenzoate
• SMILES: COC(=O)c1ccc(-c2ccc([C@@H](C)[C@@](O)(c3cccc4c3OCC(=O)N4C)C(F)(F)F)c(Cl)c2)cc1F
• InChI: InChI=1S/C27H22ClF4NO5/c1-14(17-9-7-15(11-20(17)28)16-8-10-18(21(29)12-16)25(35)37-3)26(36,27(30,31)32)19-5-4-6-22-24(19)38-13-23(34)33(22)2/h4-12,14,36H,13H2,1-3H3/t14-,26-/m1/s1
• InChIKey: JUISDZCDHWNQJD-IYJVBRSBSA-N
• XLogP: 5.84
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.92
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)butan-2-yl]phenyl]-2-fluorobenzoate?

The IUPAC name of methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)butan-2-yl]phenyl]-2-fluorobenzoate (CID 46926753) is methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)butan-2-yl]phenyl]-2-fluorobenzoate.

What is the SMILES notation for methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)butan-2-yl]phenyl]-2-fluorobenzoate?

The canonical SMILES for methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)butan-2-yl]phenyl]-2-fluorobenzoate is COC(=O)c1ccc(-c2ccc([C@@H](C)[C@@](O)(c3cccc4c3OCC(=O)N4C)C(F)(F)F)c(Cl)c2)cc1F.

What is the InChIKey of methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)butan-2-yl]phenyl]-2-fluorobenzoate?

The InChIKey is JUISDZCDHWNQJD-IYJVBRSBSA-N. The full InChI is InChI=1S/C27H22ClF4NO5/c1-14(17-9-7-15(11-20(17)28)16-8-10-18(21(29)12-16)25(35)37-3)26(36,27(30,31)32)19-5-4-6-22-24(19)38-13-23(34)33(22)2/h4-12,14,36H,13H2,1-3H3/t14-,26-/m1/s1.

What are the key properties of methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)butan-2-yl]phenyl]-2-fluorobenzoate?

methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)butan-2-yl]phenyl]-2-fluorobenzoate has a molecular weight of 551.92 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)butan-2-yl]phenyl]-2-fluorobenzoate is sourced from PubChem (CID 46926753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).