7-(5-acetyl-2-hydroxy-3,4,6-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid

C24H29FO4 — CID 15125135

IUPAC7-(5-acetyl-2-hydroxy-3,4,6-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid
SMILESCC(=O)c1c(C)c(C)c(O)c(C(CCCCCC(=O)O)c2ccc(F)cc2)c1C
InChIInChI=1S/C24H29FO4/c1-14-15(2)24(29)23(16(3)22(14)17(4)26)20(8-6-5-7-9-21(27)28)18-10-12-19(25)13-11-18/h10-13,20,29H,5-9H2,1-4H3,(H,27,28)
InChIKeyUCQJXQXTSXMEDP-UHFFFAOYSA-N
MW400.49 g/mol
LogP5.83
Rot. Bonds9

About 7-(5-acetyl-2-hydroxy-3,4,6-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid

7-(5-acetyl-2-hydroxy-3,4,6-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid (PubChem CID 15125135) has the molecular formula C24H29FO4 and a molecular weight of 400.49 g/mol. Its IUPAC name is 7-(5-acetyl-2-hydroxy-3,4,6-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid.

Molecular Properties

Compound Name7-(5-acetyl-2-hydroxy-3,4,6-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid
PubChem CID15125135
Molecular FormulaC24H29FO4
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name7-(5-acetyl-2-hydroxy-3,4,6-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid
SMILESCC(=O)c1c(C)c(C)c(O)c(C(CCCCCC(=O)O)c2ccc(F)cc2)c1C
InChIInChI=1S/C24H29FO4/c1-14-15(2)24(29)23(16(3)22(14)17(4)26)20(8-6-5-7-9-21(27)28)18-10-12-19(25)13-11-18/h10-13,20,29H,5-9H2,1-4H3,(H,27,28)
InChIKeyUCQJXQXTSXMEDP-UHFFFAOYSA-N
XLogP5.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.49
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(5-acetyl-2-hydroxy-3,4,6-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid?
The IUPAC name of 7-(5-acetyl-2-hydroxy-3,4,6-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid (CID 15125135) is 7-(5-acetyl-2-hydroxy-3,4,6-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid.
What is the SMILES notation for 7-(5-acetyl-2-hydroxy-3,4,6-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid?
The canonical SMILES for 7-(5-acetyl-2-hydroxy-3,4,6-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid is CC(=O)c1c(C)c(C)c(O)c(C(CCCCCC(=O)O)c2ccc(F)cc2)c1C.
What is the InChIKey of 7-(5-acetyl-2-hydroxy-3,4,6-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid?
The InChIKey is UCQJXQXTSXMEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FO4/c1-14-15(2)24(29)23(16(3)22(14)17(4)26)20(8-6-5-7-9-21(27)28)18-10-12-19(25)13-11-18/h10-13,20,29H,5-9H2,1-4H3,(H,27,28).
What are the key properties of 7-(5-acetyl-2-hydroxy-3,4,6-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid?
7-(5-acetyl-2-hydroxy-3,4,6-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid has a molecular weight of 400.49 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-acetyl-2-hydroxy-3,4,6-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid is sourced from PubChem (CID 15125135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).