4-[5-(4-chloro-2,3-difluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

C23H23ClF2O3 — CID 58515688

IUPAC4-[5-(4-chloro-2,3-difluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(-c2ccc(Cl)c(F)c2F)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C23H23ClF2O3/c1-6-12-7-8-13(14-9-10-16(24)19(26)18(14)25)11-15(12)17-20(27)22(2,3)29-23(4,5)21(17)28/h7-11,27H,6H2,1-5H3
InChIKeyZRJPNRSIFUSCIM-UHFFFAOYSA-N
MW420.88 g/mol
LogP6.27
Rot. Bonds3

About 4-[5-(4-chloro-2,3-difluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

4-[5-(4-chloro-2,3-difluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 58515688) has the molecular formula C23H23ClF2O3 and a molecular weight of 420.88 g/mol. Its IUPAC name is 4-[5-(4-chloro-2,3-difluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[5-(4-chloro-2,3-difluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID58515688
Molecular FormulaC23H23ClF2O3
Molecular Weight420.88 g/mol
Exact Mass420.13
IUPAC Name4-[5-(4-chloro-2,3-difluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(-c2ccc(Cl)c(F)c2F)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C23H23ClF2O3/c1-6-12-7-8-13(14-9-10-16(24)19(26)18(14)25)11-15(12)17-20(27)22(2,3)29-23(4,5)21(17)28/h7-11,27H,6H2,1-5H3
InChIKeyZRJPNRSIFUSCIM-UHFFFAOYSA-N
XLogP6.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.88
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chloro-2,3-difluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[5-(4-chloro-2,3-difluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 58515688) is 4-[5-(4-chloro-2,3-difluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.
What is the SMILES notation for 4-[5-(4-chloro-2,3-difluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[5-(4-chloro-2,3-difluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is CCc1ccc(-c2ccc(Cl)c(F)c2F)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[5-(4-chloro-2,3-difluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is ZRJPNRSIFUSCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2O3/c1-6-12-7-8-13(14-9-10-16(24)19(26)18(14)25)11-15(12)17-20(27)22(2,3)29-23(4,5)21(17)28/h7-11,27H,6H2,1-5H3.
What are the key properties of 4-[5-(4-chloro-2,3-difluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[5-(4-chloro-2,3-difluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 420.88 g/mol, XLogP of 6.27, 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-2,3-difluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 58515688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).