3-[6-carboxy-1-(4-fluorophenyl)hexyl]-4-hydroxy-2,5,6-trimethylbenzoic acid

C23H27FO5 — CID 15125137

IUPAC3-[6-carboxy-1-(4-fluorophenyl)hexyl]-4-hydroxy-2,5,6-trimethylbenzoic acid
SMILESCc1c(C)c(C(=O)O)c(C)c(C(CCCCCC(=O)O)c2ccc(F)cc2)c1O
InChIInChI=1S/C23H27FO5/c1-13-14(2)22(27)21(15(3)20(13)23(28)29)18(7-5-4-6-8-19(25)26)16-9-11-17(24)12-10-16/h9-12,18,27H,4-8H2,1-3H3,(H,25,26)(H,28,29)
InChIKeyRARXLDWYEXPZPM-UHFFFAOYSA-N
MW402.46 g/mol
LogP5.32
Rot. Bonds9

About 3-[6-carboxy-1-(4-fluorophenyl)hexyl]-4-hydroxy-2,5,6-trimethylbenzoic acid

3-[6-carboxy-1-(4-fluorophenyl)hexyl]-4-hydroxy-2,5,6-trimethylbenzoic acid (PubChem CID 15125137) has the molecular formula C23H27FO5 and a molecular weight of 402.46 g/mol. Its IUPAC name is 3-[6-carboxy-1-(4-fluorophenyl)hexyl]-4-hydroxy-2,5,6-trimethylbenzoic acid.

Molecular Properties

Compound Name3-[6-carboxy-1-(4-fluorophenyl)hexyl]-4-hydroxy-2,5,6-trimethylbenzoic acid
PubChem CID15125137
Molecular FormulaC23H27FO5
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name3-[6-carboxy-1-(4-fluorophenyl)hexyl]-4-hydroxy-2,5,6-trimethylbenzoic acid
SMILESCc1c(C)c(C(=O)O)c(C)c(C(CCCCCC(=O)O)c2ccc(F)cc2)c1O
InChIInChI=1S/C23H27FO5/c1-13-14(2)22(27)21(15(3)20(13)23(28)29)18(7-5-4-6-8-19(25)26)16-9-11-17(24)12-10-16/h9-12,18,27H,4-8H2,1-3H3,(H,25,26)(H,28,29)
InChIKeyRARXLDWYEXPZPM-UHFFFAOYSA-N
XLogP5.32
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 55.32
H-Bond Donors ≤ 53
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 3-[6-carboxy-1-(4-fluorophenyl)hexyl]-4-hydroxy-2,5,6-trimethylbenzoic acid?
The IUPAC name of 3-[6-carboxy-1-(4-fluorophenyl)hexyl]-4-hydroxy-2,5,6-trimethylbenzoic acid (CID 15125137) is 3-[6-carboxy-1-(4-fluorophenyl)hexyl]-4-hydroxy-2,5,6-trimethylbenzoic acid.
What is the SMILES notation for 3-[6-carboxy-1-(4-fluorophenyl)hexyl]-4-hydroxy-2,5,6-trimethylbenzoic acid?
The canonical SMILES for 3-[6-carboxy-1-(4-fluorophenyl)hexyl]-4-hydroxy-2,5,6-trimethylbenzoic acid is Cc1c(C)c(C(=O)O)c(C)c(C(CCCCCC(=O)O)c2ccc(F)cc2)c1O.
What is the InChIKey of 3-[6-carboxy-1-(4-fluorophenyl)hexyl]-4-hydroxy-2,5,6-trimethylbenzoic acid?
The InChIKey is RARXLDWYEXPZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FO5/c1-13-14(2)22(27)21(15(3)20(13)23(28)29)18(7-5-4-6-8-19(25)26)16-9-11-17(24)12-10-16/h9-12,18,27H,4-8H2,1-3H3,(H,25,26)(H,28,29).
What are the key properties of 3-[6-carboxy-1-(4-fluorophenyl)hexyl]-4-hydroxy-2,5,6-trimethylbenzoic acid?
3-[6-carboxy-1-(4-fluorophenyl)hexyl]-4-hydroxy-2,5,6-trimethylbenzoic acid has a molecular weight of 402.46 g/mol, XLogP of 5.32, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-carboxy-1-(4-fluorophenyl)hexyl]-4-hydroxy-2,5,6-trimethylbenzoic acid is sourced from PubChem (CID 15125137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).