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

C24H31FO4 — CID 15125114

IUPAC7-(4-fluorophenyl)-7-[2-hydroxy-5-(2-hydroxyethyl)-3,4,6-trimethylphenyl]heptanoic acid
SMILESCc1c(C)c(CCO)c(C)c(C(CCCCCC(=O)O)c2ccc(F)cc2)c1O
InChIInChI=1S/C24H31FO4/c1-15-16(2)24(29)23(17(3)20(15)13-14-26)21(7-5-4-6-8-22(27)28)18-9-11-19(25)12-10-18/h9-12,21,26,29H,4-8,13-14H2,1-3H3,(H,27,28)
InChIKeyJCPRQXULAPKVCA-UHFFFAOYSA-N
MW402.51 g/mol
LogP5.16
Rot. Bonds10

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

7-(4-fluorophenyl)-7-[2-hydroxy-5-(2-hydroxyethyl)-3,4,6-trimethylphenyl]heptanoic acid (PubChem CID 15125114) has the molecular formula C24H31FO4 and a molecular weight of 402.51 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-7-[2-hydroxy-5-(2-hydroxyethyl)-3,4,6-trimethylphenyl]heptanoic acid.

Molecular Properties

Compound Name7-(4-fluorophenyl)-7-[2-hydroxy-5-(2-hydroxyethyl)-3,4,6-trimethylphenyl]heptanoic acid
PubChem CID15125114
Molecular FormulaC24H31FO4
Molecular Weight402.51 g/mol
Exact Mass402.22
IUPAC Name7-(4-fluorophenyl)-7-[2-hydroxy-5-(2-hydroxyethyl)-3,4,6-trimethylphenyl]heptanoic acid
SMILESCc1c(C)c(CCO)c(C)c(C(CCCCCC(=O)O)c2ccc(F)cc2)c1O
InChIInChI=1S/C24H31FO4/c1-15-16(2)24(29)23(17(3)20(15)13-14-26)21(7-5-4-6-8-22(27)28)18-9-11-19(25)12-10-18/h9-12,21,26,29H,4-8,13-14H2,1-3H3,(H,27,28)
InChIKeyJCPRQXULAPKVCA-UHFFFAOYSA-N
XLogP5.16
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.51
LogP ≤ 55.16
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 7-(4-fluorophenyl)-7-[2-hydroxy-5-(2-hydroxyethyl)-3,4,6-trimethylphenyl]heptanoic acid?
The IUPAC name of 7-(4-fluorophenyl)-7-[2-hydroxy-5-(2-hydroxyethyl)-3,4,6-trimethylphenyl]heptanoic acid (CID 15125114) is 7-(4-fluorophenyl)-7-[2-hydroxy-5-(2-hydroxyethyl)-3,4,6-trimethylphenyl]heptanoic acid.
What is the SMILES notation for 7-(4-fluorophenyl)-7-[2-hydroxy-5-(2-hydroxyethyl)-3,4,6-trimethylphenyl]heptanoic acid?
The canonical SMILES for 7-(4-fluorophenyl)-7-[2-hydroxy-5-(2-hydroxyethyl)-3,4,6-trimethylphenyl]heptanoic acid is Cc1c(C)c(CCO)c(C)c(C(CCCCCC(=O)O)c2ccc(F)cc2)c1O.
What is the InChIKey of 7-(4-fluorophenyl)-7-[2-hydroxy-5-(2-hydroxyethyl)-3,4,6-trimethylphenyl]heptanoic acid?
The InChIKey is JCPRQXULAPKVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FO4/c1-15-16(2)24(29)23(17(3)20(15)13-14-26)21(7-5-4-6-8-22(27)28)18-9-11-19(25)12-10-18/h9-12,21,26,29H,4-8,13-14H2,1-3H3,(H,27,28).
What are the key properties of 7-(4-fluorophenyl)-7-[2-hydroxy-5-(2-hydroxyethyl)-3,4,6-trimethylphenyl]heptanoic acid?
7-(4-fluorophenyl)-7-[2-hydroxy-5-(2-hydroxyethyl)-3,4,6-trimethylphenyl]heptanoic acid has a molecular weight of 402.51 g/mol, XLogP of 5.16, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-7-[2-hydroxy-5-(2-hydroxyethyl)-3,4,6-trimethylphenyl]heptanoic acid is sourced from PubChem (CID 15125114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).