4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-2,2,6,6-tetramethylthiane-3,5-dione

C24H27FO3S — CID 91406543

IUPAC4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-2,2,6,6-tetramethylthiane-3,5-dione
SMILESCCc1cc(-c2ccc(F)c(OC)c2)ccc1C1C(=O)C(C)(C)SC(C)(C)C1=O
InChIInChI=1S/C24H27FO3S/c1-7-14-12-15(16-9-11-18(25)19(13-16)28-6)8-10-17(14)20-21(26)23(2,3)29-24(4,5)22(20)27/h8-13,20H,7H2,1-6H3
InChIKeyHFYDXZUISWYFGI-UHFFFAOYSA-N
MW414.54 g/mol
LogP5.59
Rot. Bonds4

About 4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-2,2,6,6-tetramethylthiane-3,5-dione

4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-2,2,6,6-tetramethylthiane-3,5-dione (PubChem CID 91406543) has the molecular formula C24H27FO3S and a molecular weight of 414.54 g/mol. Its IUPAC name is 4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-2,2,6,6-tetramethylthiane-3,5-dione.

Molecular Properties

Compound Name4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-2,2,6,6-tetramethylthiane-3,5-dione
PubChem CID91406543
Molecular FormulaC24H27FO3S
Molecular Weight414.54 g/mol
Exact Mass414.17
IUPAC Name4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-2,2,6,6-tetramethylthiane-3,5-dione
SMILESCCc1cc(-c2ccc(F)c(OC)c2)ccc1C1C(=O)C(C)(C)SC(C)(C)C1=O
InChIInChI=1S/C24H27FO3S/c1-7-14-12-15(16-9-11-18(25)19(13-16)28-6)8-10-17(14)20-21(26)23(2,3)29-24(4,5)22(20)27/h8-13,20H,7H2,1-6H3
InChIKeyHFYDXZUISWYFGI-UHFFFAOYSA-N
XLogP5.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.54
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-2,2,6,6-tetramethylthiane-3,5-dione?
The IUPAC name of 4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-2,2,6,6-tetramethylthiane-3,5-dione (CID 91406543) is 4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-2,2,6,6-tetramethylthiane-3,5-dione.
What is the SMILES notation for 4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-2,2,6,6-tetramethylthiane-3,5-dione?
The canonical SMILES for 4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-2,2,6,6-tetramethylthiane-3,5-dione is CCc1cc(-c2ccc(F)c(OC)c2)ccc1C1C(=O)C(C)(C)SC(C)(C)C1=O.
What is the InChIKey of 4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-2,2,6,6-tetramethylthiane-3,5-dione?
The InChIKey is HFYDXZUISWYFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FO3S/c1-7-14-12-15(16-9-11-18(25)19(13-16)28-6)8-10-17(14)20-21(26)23(2,3)29-24(4,5)22(20)27/h8-13,20H,7H2,1-6H3.
What are the key properties of 4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-2,2,6,6-tetramethylthiane-3,5-dione?
4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-2,2,6,6-tetramethylthiane-3,5-dione has a molecular weight of 414.54 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-2,2,6,6-tetramethylthiane-3,5-dione is sourced from PubChem (CID 91406543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).