methyl 4-[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]-2-fluorobenzoate

C24H20ClF4NO5 — CID 66699013

About methyl 4-[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]-2-fluorobenzoate

methyl 4-[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]-2-fluorobenzoate (PubChem CID 66699013) has the molecular formula C24H20ClF4NO5 and a molecular weight of 513.87 g/mol. Its IUPAC name is methyl 4-[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]-2-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 4-[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]-2-fluorobenzoate
• PubChem CID: 66699013
• Molecular Formula: C24H20ClF4NO5
• Molecular Weight: 513.87 g/mol
• Exact Mass: 513.10
• IUPAC Name: methyl 4-[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]-2-fluorobenzoate
• SMILES: COC(=O)c1ccc(Oc2ccc(Cl)c(C(C)C(O)(c3c[nH]c(=O)c(C)c3)C(F)(F)F)c2)cc1F
• InChI: InChI=1S/C24H20ClF4NO5/c1-12-8-14(11-30-21(12)31)23(33,24(27,28)29)13(2)18-9-15(5-7-19(18)25)35-16-4-6-17(20(26)10-16)22(32)34-3/h4-11,13,33H,1-3H3,(H,30,31)
• InChIKey: ZGQMQSMKCSWERB-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 88.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.87
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]-2-fluorobenzoate?

The IUPAC name of methyl 4-[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]-2-fluorobenzoate (CID 66699013) is methyl 4-[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]-2-fluorobenzoate.

What is the SMILES notation for methyl 4-[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]-2-fluorobenzoate?

The canonical SMILES for methyl 4-[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]-2-fluorobenzoate is COC(=O)c1ccc(Oc2ccc(Cl)c(C(C)C(O)(c3c[nH]c(=O)c(C)c3)C(F)(F)F)c2)cc1F.

What is the InChIKey of methyl 4-[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]-2-fluorobenzoate?

The InChIKey is ZGQMQSMKCSWERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF4NO5/c1-12-8-14(11-30-21(12)31)23(33,24(27,28)29)13(2)18-9-15(5-7-19(18)25)35-16-4-6-17(20(26)10-16)22(32)34-3/h4-11,13,33H,1-3H3,(H,30,31).

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

methyl 4-[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]-2-fluorobenzoate has a molecular weight of 513.87 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]-2-fluorobenzoate is sourced from PubChem (CID 66699013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).