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

C23H17Cl2F4NO3 — CID 46940024

IUPACmethyl 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)cc1F
InChIInChI=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
InChIKeySYOOIDQABAXUIJ-UHFFFAOYSA-N
MW502.29 g/mol
LogP6.53
Rot. Bonds5

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 Namemethyl 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate
PubChem CID46940024
Molecular FormulaC23H17Cl2F4NO3
Molecular Weight502.29 g/mol
Exact Mass501.05
IUPAC Namemethyl 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)cc1F
InChIInChI=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
InChIKeySYOOIDQABAXUIJ-UHFFFAOYSA-N
XLogP6.53
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.29
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).