methyl 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-methoxybenzoate

C28H25ClF3NO6 — CID 46927681

About methyl 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-methoxybenzoate

methyl 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-methoxybenzoate (PubChem CID 46927681) has the molecular formula C28H25ClF3NO6 and a molecular weight of 563.96 g/mol. Its IUPAC name is methyl 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-methoxybenzoate.

Molecular Properties

• Compound Name: methyl 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-methoxybenzoate
• PubChem CID: 46927681
• Molecular Formula: C28H25ClF3NO6
• Molecular Weight: 563.96 g/mol
• Exact Mass: 563.13
• IUPAC Name: methyl 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-methoxybenzoate
• SMILES: COC(=O)c1ccc(-c2ccc([C@H](C)[C@](O)(c3ccc4c(c3)N(C)C(=O)CO4)C(F)(F)F)c(Cl)c2)cc1OC
• InChI: InChI=1S/C28H25ClF3NO6/c1-15(27(36,28(30,31)32)18-7-10-23-22(13-18)33(2)25(34)14-39-23)19-8-5-16(11-21(19)29)17-6-9-20(26(35)38-4)24(12-17)37-3/h5-13,15,36H,14H2,1-4H3/t15-,27-/m0/s1
• InChIKey: LIRBNIUWWJWHFH-QZXCRCNTSA-N
• XLogP: 5.71
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.96
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-methoxybenzoate?

The IUPAC name of methyl 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-methoxybenzoate (CID 46927681) is methyl 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-methoxybenzoate.

What is the SMILES notation for methyl 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-methoxybenzoate?

The canonical SMILES for methyl 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-methoxybenzoate is COC(=O)c1ccc(-c2ccc([C@H](C)[C@](O)(c3ccc4c(c3)N(C)C(=O)CO4)C(F)(F)F)c(Cl)c2)cc1OC.

What is the InChIKey of methyl 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-methoxybenzoate?

The InChIKey is LIRBNIUWWJWHFH-QZXCRCNTSA-N. The full InChI is InChI=1S/C28H25ClF3NO6/c1-15(27(36,28(30,31)32)18-7-10-23-22(13-18)33(2)25(34)14-39-23)19-8-5-16(11-21(19)29)17-6-9-20(26(35)38-4)24(12-17)37-3/h5-13,15,36H,14H2,1-4H3/t15-,27-/m0/s1.

What are the key properties of methyl 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-methoxybenzoate?

methyl 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-methoxybenzoate has a molecular weight of 563.96 g/mol, XLogP of 5.71, 6 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-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-methoxybenzoate is sourced from PubChem (CID 46927681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).