methyl 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate

C23H17Cl2F4NO3 — CID 46940024

About methyl 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate

methyl 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate (PubChem CID 46940024) has the molecular formula C23H17Cl2F4NO3 and a molecular weight of 502.29 g/mol. Its IUPAC name is methyl 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate
• PubChem CID: 46940024
• Molecular Formula: C23H17Cl2F4NO3
• Molecular Weight: 502.29 g/mol
• Exact Mass: 501.05
• IUPAC Name: methyl 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate
• SMILES: COC(=O)c1ccc(-c2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)cc1F
• InChI: InChI=1S/C23H17Cl2F4NO3/c1-12(22(32,23(27,28)29)15-7-8-30-20(25)11-15)16-5-3-13(9-18(16)24)14-4-6-17(19(26)10-14)21(31)33-2/h3-12,32H,1-2H3
• InChIKey: SYOOIDQABAXUIJ-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.29
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate?

The IUPAC name of methyl 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate (CID 46940024) is methyl 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate.

What is the SMILES notation for methyl 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate?

The canonical SMILES for methyl 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate is COC(=O)c1ccc(-c2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)cc1F.

What is the InChIKey of methyl 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate?

The InChIKey is SYOOIDQABAXUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F4NO3/c1-12(22(32,23(27,28)29)15-7-8-30-20(25)11-15)16-5-3-13(9-18(16)24)14-4-6-17(19(26)10-14)21(31)33-2/h3-12,32H,1-2H3.

What are the key properties of methyl 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate?

methyl 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate has a molecular weight of 502.29 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate is sourced from PubChem (CID 46940024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).