4-[3-(4-chlorophenyl)-6-cyclopropyl-2-fluorophenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

C24H24ClFO3 — CID 121453928

IUPAC4-[3-(4-chlorophenyl)-6-cyclopropyl-2-fluorophenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCC1(C)OC(C)(C)C(O)=C(c2c(C3CC3)ccc(-c3ccc(Cl)cc3)c2F)C1=O
InChIInChI=1S/C24H24ClFO3/c1-23(2)21(27)19(22(28)24(3,4)29-23)18-16(13-5-6-13)11-12-17(20(18)26)14-7-9-15(25)10-8-14/h7-13,27H,5-6H2,1-4H3
InChIKeyADFBFWWXCDITLM-UHFFFAOYSA-N
MW414.90 g/mol
LogP6.45
Rot. Bonds3

About 4-[3-(4-chlorophenyl)-6-cyclopropyl-2-fluorophenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

4-[3-(4-chlorophenyl)-6-cyclopropyl-2-fluorophenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 121453928) has the molecular formula C24H24ClFO3 and a molecular weight of 414.90 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-6-cyclopropyl-2-fluorophenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-6-cyclopropyl-2-fluorophenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID121453928
Molecular FormulaC24H24ClFO3
Molecular Weight414.90 g/mol
Exact Mass414.14
IUPAC Name4-[3-(4-chlorophenyl)-6-cyclopropyl-2-fluorophenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCC1(C)OC(C)(C)C(O)=C(c2c(C3CC3)ccc(-c3ccc(Cl)cc3)c2F)C1=O
InChIInChI=1S/C24H24ClFO3/c1-23(2)21(27)19(22(28)24(3,4)29-23)18-16(13-5-6-13)11-12-17(20(18)26)14-7-9-15(25)10-8-14/h7-13,27H,5-6H2,1-4H3
InChIKeyADFBFWWXCDITLM-UHFFFAOYSA-N
XLogP6.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.90
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-6-cyclopropyl-2-fluorophenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[3-(4-chlorophenyl)-6-cyclopropyl-2-fluorophenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 121453928) is 4-[3-(4-chlorophenyl)-6-cyclopropyl-2-fluorophenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-6-cyclopropyl-2-fluorophenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[3-(4-chlorophenyl)-6-cyclopropyl-2-fluorophenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is CC1(C)OC(C)(C)C(O)=C(c2c(C3CC3)ccc(-c3ccc(Cl)cc3)c2F)C1=O.
What is the InChIKey of 4-[3-(4-chlorophenyl)-6-cyclopropyl-2-fluorophenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is ADFBFWWXCDITLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFO3/c1-23(2)21(27)19(22(28)24(3,4)29-23)18-16(13-5-6-13)11-12-17(20(18)26)14-7-9-15(25)10-8-14/h7-13,27H,5-6H2,1-4H3.
What are the key properties of 4-[3-(4-chlorophenyl)-6-cyclopropyl-2-fluorophenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[3-(4-chlorophenyl)-6-cyclopropyl-2-fluorophenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 414.90 g/mol, XLogP of 6.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-6-cyclopropyl-2-fluorophenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 121453928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).