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

C23H29FO3 — CID 15125102

IUPAC7-(4-fluorophenyl)-7-(2-hydroxy-3,4,5,6-tetramethylphenyl)heptanoic acid
SMILESCc1c(C)c(C)c(C(CCCCCC(=O)O)c2ccc(F)cc2)c(O)c1C
InChIInChI=1S/C23H29FO3/c1-14-15(2)17(4)23(27)22(16(14)3)20(8-6-5-7-9-21(25)26)18-10-12-19(24)13-11-18/h10-13,20,27H,5-9H2,1-4H3,(H,25,26)
InChIKeyNHHQNGUCEHAEJW-UHFFFAOYSA-N
MW372.48 g/mol
LogP5.93
Rot. Bonds8

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

7-(4-fluorophenyl)-7-(2-hydroxy-3,4,5,6-tetramethylphenyl)heptanoic acid (PubChem CID 15125102) has the molecular formula C23H29FO3 and a molecular weight of 372.48 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-7-(2-hydroxy-3,4,5,6-tetramethylphenyl)heptanoic acid.

Molecular Properties

Compound Name7-(4-fluorophenyl)-7-(2-hydroxy-3,4,5,6-tetramethylphenyl)heptanoic acid
PubChem CID15125102
Molecular FormulaC23H29FO3
Molecular Weight372.48 g/mol
Exact Mass372.21
IUPAC Name7-(4-fluorophenyl)-7-(2-hydroxy-3,4,5,6-tetramethylphenyl)heptanoic acid
SMILESCc1c(C)c(C)c(C(CCCCCC(=O)O)c2ccc(F)cc2)c(O)c1C
InChIInChI=1S/C23H29FO3/c1-14-15(2)17(4)23(27)22(16(14)3)20(8-6-5-7-9-21(25)26)18-10-12-19(24)13-11-18/h10-13,20,27H,5-9H2,1-4H3,(H,25,26)
InChIKeyNHHQNGUCEHAEJW-UHFFFAOYSA-N
XLogP5.93
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.48
LogP ≤ 55.93
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-3,4,5,6-tetramethylphenyl)heptanoic acid?
The IUPAC name of 7-(4-fluorophenyl)-7-(2-hydroxy-3,4,5,6-tetramethylphenyl)heptanoic acid (CID 15125102) is 7-(4-fluorophenyl)-7-(2-hydroxy-3,4,5,6-tetramethylphenyl)heptanoic acid.
What is the SMILES notation for 7-(4-fluorophenyl)-7-(2-hydroxy-3,4,5,6-tetramethylphenyl)heptanoic acid?
The canonical SMILES for 7-(4-fluorophenyl)-7-(2-hydroxy-3,4,5,6-tetramethylphenyl)heptanoic acid is Cc1c(C)c(C)c(C(CCCCCC(=O)O)c2ccc(F)cc2)c(O)c1C.
What is the InChIKey of 7-(4-fluorophenyl)-7-(2-hydroxy-3,4,5,6-tetramethylphenyl)heptanoic acid?
The InChIKey is NHHQNGUCEHAEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FO3/c1-14-15(2)17(4)23(27)22(16(14)3)20(8-6-5-7-9-21(25)26)18-10-12-19(24)13-11-18/h10-13,20,27H,5-9H2,1-4H3,(H,25,26).
What are the key properties of 7-(4-fluorophenyl)-7-(2-hydroxy-3,4,5,6-tetramethylphenyl)heptanoic acid?
7-(4-fluorophenyl)-7-(2-hydroxy-3,4,5,6-tetramethylphenyl)heptanoic acid has a molecular weight of 372.48 g/mol, XLogP of 5.93, 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-3,4,5,6-tetramethylphenyl)heptanoic acid is sourced from PubChem (CID 15125102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).