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

C27H35FO4 — CID 15125147

IUPAC7-(4-fluorophenyl)-7-(2-hydroxy-3,4,6-trimethyl-5-pentanoylphenyl)heptanoic acid
SMILESCCCCC(=O)c1c(C)c(C)c(O)c(C(CCCCCC(=O)O)c2ccc(F)cc2)c1C
InChIInChI=1S/C27H35FO4/c1-5-6-11-23(29)25-17(2)18(3)27(32)26(19(25)4)22(10-8-7-9-12-24(30)31)20-13-15-21(28)16-14-20/h13-16,22,32H,5-12H2,1-4H3,(H,30,31)
InChIKeyVQDJPRGGJLXJQO-UHFFFAOYSA-N
MW442.57 g/mol
LogP7.00
Rot. Bonds12

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

7-(4-fluorophenyl)-7-(2-hydroxy-3,4,6-trimethyl-5-pentanoylphenyl)heptanoic acid (PubChem CID 15125147) has the molecular formula C27H35FO4 and a molecular weight of 442.57 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-7-(2-hydroxy-3,4,6-trimethyl-5-pentanoylphenyl)heptanoic acid.

Molecular Properties

Compound Name7-(4-fluorophenyl)-7-(2-hydroxy-3,4,6-trimethyl-5-pentanoylphenyl)heptanoic acid
PubChem CID15125147
Molecular FormulaC27H35FO4
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name7-(4-fluorophenyl)-7-(2-hydroxy-3,4,6-trimethyl-5-pentanoylphenyl)heptanoic acid
SMILESCCCCC(=O)c1c(C)c(C)c(O)c(C(CCCCCC(=O)O)c2ccc(F)cc2)c1C
InChIInChI=1S/C27H35FO4/c1-5-6-11-23(29)25-17(2)18(3)27(32)26(19(25)4)22(10-8-7-9-12-24(30)31)20-13-15-21(28)16-14-20/h13-16,22,32H,5-12H2,1-4H3,(H,30,31)
InChIKeyVQDJPRGGJLXJQO-UHFFFAOYSA-N
XLogP7.00
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.57
LogP ≤ 57.00
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-(4-fluorophenyl)-7-(2-hydroxy-3,4,6-trimethyl-5-pentanoylphenyl)heptanoic acid?
The IUPAC name of 7-(4-fluorophenyl)-7-(2-hydroxy-3,4,6-trimethyl-5-pentanoylphenyl)heptanoic acid (CID 15125147) is 7-(4-fluorophenyl)-7-(2-hydroxy-3,4,6-trimethyl-5-pentanoylphenyl)heptanoic acid.
What is the SMILES notation for 7-(4-fluorophenyl)-7-(2-hydroxy-3,4,6-trimethyl-5-pentanoylphenyl)heptanoic acid?
The canonical SMILES for 7-(4-fluorophenyl)-7-(2-hydroxy-3,4,6-trimethyl-5-pentanoylphenyl)heptanoic acid is CCCCC(=O)c1c(C)c(C)c(O)c(C(CCCCCC(=O)O)c2ccc(F)cc2)c1C.
What is the InChIKey of 7-(4-fluorophenyl)-7-(2-hydroxy-3,4,6-trimethyl-5-pentanoylphenyl)heptanoic acid?
The InChIKey is VQDJPRGGJLXJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FO4/c1-5-6-11-23(29)25-17(2)18(3)27(32)26(19(25)4)22(10-8-7-9-12-24(30)31)20-13-15-21(28)16-14-20/h13-16,22,32H,5-12H2,1-4H3,(H,30,31).
What are the key properties of 7-(4-fluorophenyl)-7-(2-hydroxy-3,4,6-trimethyl-5-pentanoylphenyl)heptanoic acid?
7-(4-fluorophenyl)-7-(2-hydroxy-3,4,6-trimethyl-5-pentanoylphenyl)heptanoic acid has a molecular weight of 442.57 g/mol, XLogP of 7.00, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-7-(2-hydroxy-3,4,6-trimethyl-5-pentanoylphenyl)heptanoic acid is sourced from PubChem (CID 15125147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).