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

C22H27FO3 — CID 15125097

IUPAC7-(4-fluorophenyl)-7-(2-hydroxy-3,5,6-trimethylphenyl)heptanoic acid
SMILESCc1cc(C)c(O)c(C(CCCCCC(=O)O)c2ccc(F)cc2)c1C
InChIInChI=1S/C22H27FO3/c1-14-13-15(2)22(26)21(16(14)3)19(7-5-4-6-8-20(24)25)17-9-11-18(23)12-10-17/h9-13,19,26H,4-8H2,1-3H3,(H,24,25)
InChIKeyWBVXKKZNMXLFPT-UHFFFAOYSA-N
MW358.45 g/mol
LogP5.62
Rot. Bonds8

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

7-(4-fluorophenyl)-7-(2-hydroxy-3,5,6-trimethylphenyl)heptanoic acid (PubChem CID 15125097) has the molecular formula C22H27FO3 and a molecular weight of 358.45 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-7-(2-hydroxy-3,5,6-trimethylphenyl)heptanoic acid.

Molecular Properties

Compound Name7-(4-fluorophenyl)-7-(2-hydroxy-3,5,6-trimethylphenyl)heptanoic acid
PubChem CID15125097
Molecular FormulaC22H27FO3
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name7-(4-fluorophenyl)-7-(2-hydroxy-3,5,6-trimethylphenyl)heptanoic acid
SMILESCc1cc(C)c(O)c(C(CCCCCC(=O)O)c2ccc(F)cc2)c1C
InChIInChI=1S/C22H27FO3/c1-14-13-15(2)22(26)21(16(14)3)19(7-5-4-6-8-20(24)25)17-9-11-18(23)12-10-17/h9-13,19,26H,4-8H2,1-3H3,(H,24,25)
InChIKeyWBVXKKZNMXLFPT-UHFFFAOYSA-N
XLogP5.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.45
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(4-fluorophenyl)-7-(2-hydroxy-3,5,6-trimethylphenyl)heptanoic acid?
The IUPAC name of 7-(4-fluorophenyl)-7-(2-hydroxy-3,5,6-trimethylphenyl)heptanoic acid (CID 15125097) is 7-(4-fluorophenyl)-7-(2-hydroxy-3,5,6-trimethylphenyl)heptanoic acid.
What is the SMILES notation for 7-(4-fluorophenyl)-7-(2-hydroxy-3,5,6-trimethylphenyl)heptanoic acid?
The canonical SMILES for 7-(4-fluorophenyl)-7-(2-hydroxy-3,5,6-trimethylphenyl)heptanoic acid is Cc1cc(C)c(O)c(C(CCCCCC(=O)O)c2ccc(F)cc2)c1C.
What is the InChIKey of 7-(4-fluorophenyl)-7-(2-hydroxy-3,5,6-trimethylphenyl)heptanoic acid?
The InChIKey is WBVXKKZNMXLFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FO3/c1-14-13-15(2)22(26)21(16(14)3)19(7-5-4-6-8-20(24)25)17-9-11-18(23)12-10-17/h9-13,19,26H,4-8H2,1-3H3,(H,24,25).
What are the key properties of 7-(4-fluorophenyl)-7-(2-hydroxy-3,5,6-trimethylphenyl)heptanoic acid?
7-(4-fluorophenyl)-7-(2-hydroxy-3,5,6-trimethylphenyl)heptanoic acid has a molecular weight of 358.45 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-7-(2-hydroxy-3,5,6-trimethylphenyl)heptanoic acid is sourced from PubChem (CID 15125097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).