methyl 2-chloro-4-[3-chloro-4-[(2S,3S)-3-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoate

C24H19Cl3F3NO5 — CID 59508580

About methyl 2-chloro-4-[3-chloro-4-[(2S,3S)-3-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoate

methyl 2-chloro-4-[3-chloro-4-[(2S,3S)-3-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoate (PubChem CID 59508580) has the molecular formula C24H19Cl3F3NO5 and a molecular weight of 564.77 g/mol. Its IUPAC name is methyl 2-chloro-4-[3-chloro-4-[(2S,3S)-3-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoate.

Molecular Properties

• Compound Name: methyl 2-chloro-4-[3-chloro-4-[(2S,3S)-3-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoate
• PubChem CID: 59508580
• Molecular Formula: C24H19Cl3F3NO5
• Molecular Weight: 564.77 g/mol
• Exact Mass: 563.03
• IUPAC Name: methyl 2-chloro-4-[3-chloro-4-[(2S,3S)-3-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoate
• SMILES: COC(=O)c1ccc(Oc2ccc([C@H](C)[C@](O)(c3cc(Cl)c(=O)n(C)c3)C(F)(F)F)c(Cl)c2)cc1Cl
• InChI: InChI=1S/C24H19Cl3F3NO5/c1-12(23(34,24(28,29)30)13-8-20(27)21(32)31(2)11-13)16-6-4-14(9-18(16)25)36-15-5-7-17(19(26)10-15)22(33)35-3/h4-12,34H,1-3H3/t12-,23-/m0/s1
• InChIKey: YBILRZLFFRFVIJ-MYODQAERSA-N
• XLogP: 6.48
• TPSA: 77.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.77
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[3-chloro-4-[(2S,3S)-3-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoate?

The IUPAC name of methyl 2-chloro-4-[3-chloro-4-[(2S,3S)-3-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoate (CID 59508580) is methyl 2-chloro-4-[3-chloro-4-[(2S,3S)-3-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoate.

What is the SMILES notation for methyl 2-chloro-4-[3-chloro-4-[(2S,3S)-3-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoate?

The canonical SMILES for methyl 2-chloro-4-[3-chloro-4-[(2S,3S)-3-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoate is COC(=O)c1ccc(Oc2ccc([C@H](C)[C@](O)(c3cc(Cl)c(=O)n(C)c3)C(F)(F)F)c(Cl)c2)cc1Cl.

What is the InChIKey of methyl 2-chloro-4-[3-chloro-4-[(2S,3S)-3-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoate?

The InChIKey is YBILRZLFFRFVIJ-MYODQAERSA-N. The full InChI is InChI=1S/C24H19Cl3F3NO5/c1-12(23(34,24(28,29)30)13-8-20(27)21(32)31(2)11-13)16-6-4-14(9-18(16)25)36-15-5-7-17(19(26)10-15)22(33)35-3/h4-12,34H,1-3H3/t12-,23-/m0/s1.

What are the key properties of methyl 2-chloro-4-[3-chloro-4-[(2S,3S)-3-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoate?

methyl 2-chloro-4-[3-chloro-4-[(2S,3S)-3-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoate has a molecular weight of 564.77 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-chloro-4-[3-chloro-4-[(2S,3S)-3-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoate is sourced from PubChem (CID 59508580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).