methyl 5-chloro-6-[3-chloro-4-[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 66697312

About methyl 5-chloro-6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate

methyl 5-chloro-6-[3-chloro-4-[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 66697312) has the molecular formula C26H21Cl2F3N2O6 and a molecular weight of 585.36 g/mol. Its IUPAC name is methyl 5-chloro-6-[3-chloro-4-[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 5-chloro-6-[3-chloro-4-[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: 66697312
• Molecular Formula: C26H21Cl2F3N2O6
• Molecular Weight: 585.36 g/mol
• Exact Mass: 584.07
• IUPAC Name: methyl 5-chloro-6-[3-chloro-4-[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(C)C(O)(c3ccc4c(c3)N(C)C(=O)CO4)C(F)(F)F)c(Cl)c2)c(Cl)c1
• InChI: InChI=1S/C26H21Cl2F3N2O6/c1-13(25(36,26(29,30)31)15-4-7-21-20(9-15)33(2)22(34)12-38-21)17-6-5-16(10-18(17)27)39-23-19(28)8-14(11-32-23)24(35)37-3/h4-11,13,36H,12H2,1-3H3
• InChIKey: PPNHWQAWSAINNI-UHFFFAOYSA-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 5-chloro-6-[3-chloro-4-[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 5-chloro-6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate (CID 66697312) is methyl 5-chloro-6-[3-chloro-4-[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 5-chloro-6-[3-chloro-4-[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 5-chloro-6-[3-chloro-4-[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(C)C(O)(c3ccc4c(c3)N(C)C(=O)CO4)C(F)(F)F)c(Cl)c2)c(Cl)c1.

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

What are the key properties of methyl 5-chloro-6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate?

methyl 5-chloro-6-[3-chloro-4-[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 5-chloro-6-[3-chloro-4-[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 66697312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).