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

C23H24ClFO3 — CID 59562603

IUPAC4-[4-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1cc(-c2ccc(Cl)cc2F)ccc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C23H24ClFO3/c1-6-13-11-14(16-10-8-15(24)12-18(16)25)7-9-17(13)19-20(26)22(2,3)28-23(4,5)21(19)27/h7-12,26H,6H2,1-5H3
InChIKeyVMROUVMTTWLCQQ-UHFFFAOYSA-N
MW402.89 g/mol
LogP6.13
Rot. Bonds3

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

4-[4-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 59562603) has the molecular formula C23H24ClFO3 and a molecular weight of 402.89 g/mol. Its IUPAC name is 4-[4-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[4-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID59562603
Molecular FormulaC23H24ClFO3
Molecular Weight402.89 g/mol
Exact Mass402.14
IUPAC Name4-[4-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1cc(-c2ccc(Cl)cc2F)ccc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C23H24ClFO3/c1-6-13-11-14(16-10-8-15(24)12-18(16)25)7-9-17(13)19-20(26)22(2,3)28-23(4,5)21(19)27/h7-12,26H,6H2,1-5H3
InChIKeyVMROUVMTTWLCQQ-UHFFFAOYSA-N
XLogP6.13
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 ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[4-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 59562603) is 4-[4-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.
What is the SMILES notation for 4-[4-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[4-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is CCc1cc(-c2ccc(Cl)cc2F)ccc1C1=C(O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[4-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is VMROUVMTTWLCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFO3/c1-6-13-11-14(16-10-8-15(24)12-18(16)25)7-9-17(13)19-20(26)22(2,3)28-23(4,5)21(19)27/h7-12,26H,6H2,1-5H3.
What are the key properties of 4-[4-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[4-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 402.89 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 59562603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).