methyl 4-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate

C26H21Cl2F3N2O6 — CID 59507311

About methyl 4-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate

methyl 4-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate (PubChem CID 59507311) has the molecular formula C26H21Cl2F3N2O6 and a molecular weight of 585.36 g/mol. Its IUPAC name is methyl 4-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate
• PubChem CID: 59507311
• Molecular Formula: C26H21Cl2F3N2O6
• Molecular Weight: 585.36 g/mol
• Exact Mass: 584.07
• IUPAC Name: methyl 4-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate
• SMILES: COC(=O)c1cnc(Oc2ccc([C@@H](C)[C@@](O)(c3ccc4c(c3)N(C)C(=O)CO4)C(F)(F)F)c(Cl)c2)cc1Cl
• InChI: InChI=1S/C26H21Cl2F3N2O6/c1-13(25(36,26(29,30)31)14-4-7-21-20(8-14)33(2)23(34)12-38-21)16-6-5-15(9-18(16)27)39-22-10-19(28)17(11-32-22)24(35)37-3/h4-11,13,36H,12H2,1-3H3/t13-,25-/m1/s1
• InChIKey: SOIBUJZUYFNEHE-YMXBGEKHSA-N
• XLogP: 5.88
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.36
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate?

The IUPAC name of methyl 4-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate (CID 59507311) is methyl 4-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate.

What is the SMILES notation for methyl 4-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate?

The canonical SMILES for methyl 4-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate is COC(=O)c1cnc(Oc2ccc([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 4-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate?

The InChIKey is SOIBUJZUYFNEHE-YMXBGEKHSA-N. The full InChI is InChI=1S/C26H21Cl2F3N2O6/c1-13(25(36,26(29,30)31)14-4-7-21-20(8-14)33(2)23(34)12-38-21)16-6-5-15(9-18(16)27)39-22-10-19(28)17(11-32-22)24(35)37-3/h4-11,13,36H,12H2,1-3H3/t13-,25-/m1/s1.

What are the key properties of methyl 4-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate?

methyl 4-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate has a molecular weight of 585.36 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-chloro-6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate is sourced from PubChem (CID 59507311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).