4-[2-ethyl-5-(4-iodophenyl)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

C23H25IO3 — CID 58515681

IUPAC4-[2-ethyl-5-(4-iodophenyl)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(-c2ccc(I)cc2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C23H25IO3/c1-6-14-7-8-16(15-9-11-17(24)12-10-15)13-18(14)19-20(25)22(2,3)27-23(4,5)21(19)26/h7-13,25H,6H2,1-5H3
InChIKeyLNTJVSDMHUCDHC-UHFFFAOYSA-N
MW476.35 g/mol
LogP5.95
Rot. Bonds3

About 4-[2-ethyl-5-(4-iodophenyl)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

4-[2-ethyl-5-(4-iodophenyl)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 58515681) has the molecular formula C23H25IO3 and a molecular weight of 476.35 g/mol. Its IUPAC name is 4-[2-ethyl-5-(4-iodophenyl)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[2-ethyl-5-(4-iodophenyl)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID58515681
Molecular FormulaC23H25IO3
Molecular Weight476.35 g/mol
Exact Mass476.08
IUPAC Name4-[2-ethyl-5-(4-iodophenyl)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(-c2ccc(I)cc2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C23H25IO3/c1-6-14-7-8-16(15-9-11-17(24)12-10-15)13-18(14)19-20(25)22(2,3)27-23(4,5)21(19)26/h7-13,25H,6H2,1-5H3
InChIKeyLNTJVSDMHUCDHC-UHFFFAOYSA-N
XLogP5.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.35
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-5-(4-iodophenyl)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[2-ethyl-5-(4-iodophenyl)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 58515681) is 4-[2-ethyl-5-(4-iodophenyl)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.
What is the SMILES notation for 4-[2-ethyl-5-(4-iodophenyl)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[2-ethyl-5-(4-iodophenyl)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is CCc1ccc(-c2ccc(I)cc2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[2-ethyl-5-(4-iodophenyl)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is LNTJVSDMHUCDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25IO3/c1-6-14-7-8-16(15-9-11-17(24)12-10-15)13-18(14)19-20(25)22(2,3)27-23(4,5)21(19)26/h7-13,25H,6H2,1-5H3.
What are the key properties of 4-[2-ethyl-5-(4-iodophenyl)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[2-ethyl-5-(4-iodophenyl)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 476.35 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-5-(4-iodophenyl)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 58515681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).