4-[5-[4-chloro-3-(fluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

C23H24ClFO3 — CID 70870969

IUPAC4-[5-[4-chloro-3-(fluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCc1ccc(-c2ccc(Cl)c(CF)c2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C23H24ClFO3/c1-13-6-7-15(14-8-9-18(24)16(10-14)12-25)11-17(13)19-20(26)22(2,3)28-23(4,5)21(19)27/h6-11,26H,12H2,1-5H3
InChIKeyQATMBXQJEIQWOW-UHFFFAOYSA-N
MW402.89 g/mol
LogP6.21
Rot. Bonds3

About 4-[5-[4-chloro-3-(fluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

4-[5-[4-chloro-3-(fluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 70870969) has the molecular formula C23H24ClFO3 and a molecular weight of 402.89 g/mol. Its IUPAC name is 4-[5-[4-chloro-3-(fluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[5-[4-chloro-3-(fluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID70870969
Molecular FormulaC23H24ClFO3
Molecular Weight402.89 g/mol
Exact Mass402.14
IUPAC Name4-[5-[4-chloro-3-(fluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCc1ccc(-c2ccc(Cl)c(CF)c2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C23H24ClFO3/c1-13-6-7-15(14-8-9-18(24)16(10-14)12-25)11-17(13)19-20(26)22(2,3)28-23(4,5)21(19)27/h6-11,26H,12H2,1-5H3
InChIKeyQATMBXQJEIQWOW-UHFFFAOYSA-N
XLogP6.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.89
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[5-[4-chloro-3-(fluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-chloro-3-(fluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[5-[4-chloro-3-(fluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 70870969) is 4-[5-[4-chloro-3-(fluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.
What is the SMILES notation for 4-[5-[4-chloro-3-(fluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[5-[4-chloro-3-(fluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is Cc1ccc(-c2ccc(Cl)c(CF)c2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[5-[4-chloro-3-(fluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is QATMBXQJEIQWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFO3/c1-13-6-7-15(14-8-9-18(24)16(10-14)12-25)11-17(13)19-20(26)22(2,3)28-23(4,5)21(19)27/h6-11,26H,12H2,1-5H3.
What are the key properties of 4-[5-[4-chloro-3-(fluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[5-[4-chloro-3-(fluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 402.89 g/mol, XLogP of 6.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-chloro-3-(fluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 70870969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).