methyl 2-chloro-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]benzoate

C27H22Cl2F3NO5 — CID 46927609

About methyl 2-chloro-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]benzoate

methyl 2-chloro-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]benzoate (PubChem CID 46927609) has the molecular formula C27H22Cl2F3NO5 and a molecular weight of 568.38 g/mol. Its IUPAC name is methyl 2-chloro-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]benzoate.

Molecular Properties

• Compound Name: methyl 2-chloro-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]benzoate
• PubChem CID: 46927609
• Molecular Formula: C27H22Cl2F3NO5
• Molecular Weight: 568.38 g/mol
• Exact Mass: 567.08
• IUPAC Name: methyl 2-chloro-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]benzoate
• SMILES: COC(=O)c1ccc(-c2ccc([C@H](C)[C@](O)(c3ccc4c(c3)N(C)C(=O)CO4)C(F)(F)F)c(Cl)c2)cc1Cl
• InChI: InChI=1S/C27H22Cl2F3NO5/c1-14(18-7-4-15(10-20(18)28)16-5-8-19(21(29)11-16)25(35)37-3)26(36,27(30,31)32)17-6-9-23-22(12-17)33(2)24(34)13-38-23/h4-12,14,36H,13H2,1-3H3/t14-,26-/m0/s1
• InChIKey: CEIVVIBVCJEOMW-RXBISOJRSA-N
• XLogP: 6.36
• 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	568.38
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-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]benzoate?

The IUPAC name of methyl 2-chloro-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]benzoate (CID 46927609) is methyl 2-chloro-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]benzoate.

What is the SMILES notation for methyl 2-chloro-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]benzoate?

The canonical SMILES for methyl 2-chloro-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]benzoate is COC(=O)c1ccc(-c2ccc([C@H](C)[C@](O)(c3ccc4c(c3)N(C)C(=O)CO4)C(F)(F)F)c(Cl)c2)cc1Cl.

What is the InChIKey of methyl 2-chloro-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]benzoate?

The InChIKey is CEIVVIBVCJEOMW-RXBISOJRSA-N. The full InChI is InChI=1S/C27H22Cl2F3NO5/c1-14(18-7-4-15(10-20(18)28)16-5-8-19(21(29)11-16)25(35)37-3)26(36,27(30,31)32)17-6-9-23-22(12-17)33(2)24(34)13-38-23/h4-12,14,36H,13H2,1-3H3/t14-,26-/m0/s1.

What are the key properties of methyl 2-chloro-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]benzoate?

methyl 2-chloro-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]benzoate has a molecular weight of 568.38 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-chloro-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]benzoate is sourced from PubChem (CID 46927609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).