methyl 4-[2,3-dichloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoate

C24H19Cl2F4NO5 — CID 59508749

About methyl 4-[2,3-dichloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoate

methyl 4-[2,3-dichloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoate (PubChem CID 59508749) has the molecular formula C24H19Cl2F4NO5 and a molecular weight of 548.32 g/mol. Its IUPAC name is methyl 4-[2,3-dichloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 4-[2,3-dichloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoate
• PubChem CID: 59508749
• Molecular Formula: C24H19Cl2F4NO5
• Molecular Weight: 548.32 g/mol
• Exact Mass: 547.06
• IUPAC Name: methyl 4-[2,3-dichloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoate
• SMILES: COC(=O)c1ccc(Oc2ccc([C@@H](C)[C@@](O)(c3ccc(=O)n(C)c3)C(F)(F)F)c(Cl)c2Cl)cc1F
• InChI: InChI=1S/C24H19Cl2F4NO5/c1-12(23(34,24(28,29)30)13-4-9-19(32)31(2)11-13)15-7-8-18(21(26)20(15)25)36-14-5-6-16(17(27)10-14)22(33)35-3/h4-12,34H,1-3H3/t12-,23-/m1/s1
• InChIKey: PKUTYEHSMVGOKF-SFDCACGMSA-N
• XLogP: 5.96
• 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	548.32
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,3-dichloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoate?

The IUPAC name of methyl 4-[2,3-dichloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoate (CID 59508749) is methyl 4-[2,3-dichloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoate.

What is the SMILES notation for methyl 4-[2,3-dichloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoate?

The canonical SMILES for methyl 4-[2,3-dichloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoate is COC(=O)c1ccc(Oc2ccc([C@@H](C)[C@@](O)(c3ccc(=O)n(C)c3)C(F)(F)F)c(Cl)c2Cl)cc1F.

What is the InChIKey of methyl 4-[2,3-dichloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoate?

The InChIKey is PKUTYEHSMVGOKF-SFDCACGMSA-N. The full InChI is InChI=1S/C24H19Cl2F4NO5/c1-12(23(34,24(28,29)30)13-4-9-19(32)31(2)11-13)15-7-8-18(21(26)20(15)25)36-14-5-6-16(17(27)10-14)22(33)35-3/h4-12,34H,1-3H3/t12-,23-/m1/s1.

What are the key properties of methyl 4-[2,3-dichloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoate?

methyl 4-[2,3-dichloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoate has a molecular weight of 548.32 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2,3-dichloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoate is sourced from PubChem (CID 59508749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).