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

C23H29FO4 — CID 19936164

IUPAC7-(4-fluorophenyl)-7-[2-hydroxy-5-(hydroxymethyl)-3,4,6-trimethylphenyl]heptanoic acid
SMILESCc1c(C)c(CO)c(C)c(C(CCCCCC(=O)O)c2ccc(F)cc2)c1O
InChIInChI=1S/C23H29FO4/c1-14-15(2)23(28)22(16(3)20(14)13-25)19(7-5-4-6-8-21(26)27)17-9-11-18(24)12-10-17/h9-12,19,25,28H,4-8,13H2,1-3H3,(H,26,27)
InChIKeySYSUILGXAHBIFN-UHFFFAOYSA-N
MW388.48 g/mol
LogP5.12
Rot. Bonds9

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

7-(4-fluorophenyl)-7-[2-hydroxy-5-(hydroxymethyl)-3,4,6-trimethylphenyl]heptanoic acid (PubChem CID 19936164) has the molecular formula C23H29FO4 and a molecular weight of 388.48 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-7-[2-hydroxy-5-(hydroxymethyl)-3,4,6-trimethylphenyl]heptanoic acid.

Molecular Properties

Compound Name7-(4-fluorophenyl)-7-[2-hydroxy-5-(hydroxymethyl)-3,4,6-trimethylphenyl]heptanoic acid
PubChem CID19936164
Molecular FormulaC23H29FO4
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name7-(4-fluorophenyl)-7-[2-hydroxy-5-(hydroxymethyl)-3,4,6-trimethylphenyl]heptanoic acid
SMILESCc1c(C)c(CO)c(C)c(C(CCCCCC(=O)O)c2ccc(F)cc2)c1O
InChIInChI=1S/C23H29FO4/c1-14-15(2)23(28)22(16(3)20(14)13-25)19(7-5-4-6-8-21(26)27)17-9-11-18(24)12-10-17/h9-12,19,25,28H,4-8,13H2,1-3H3,(H,26,27)
InChIKeySYSUILGXAHBIFN-UHFFFAOYSA-N
XLogP5.12
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.48
LogP ≤ 55.12
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-(hydroxymethyl)-3,4,6-trimethylphenyl]heptanoic acid?
The IUPAC name of 7-(4-fluorophenyl)-7-[2-hydroxy-5-(hydroxymethyl)-3,4,6-trimethylphenyl]heptanoic acid (CID 19936164) is 7-(4-fluorophenyl)-7-[2-hydroxy-5-(hydroxymethyl)-3,4,6-trimethylphenyl]heptanoic acid.
What is the SMILES notation for 7-(4-fluorophenyl)-7-[2-hydroxy-5-(hydroxymethyl)-3,4,6-trimethylphenyl]heptanoic acid?
The canonical SMILES for 7-(4-fluorophenyl)-7-[2-hydroxy-5-(hydroxymethyl)-3,4,6-trimethylphenyl]heptanoic acid is Cc1c(C)c(CO)c(C)c(C(CCCCCC(=O)O)c2ccc(F)cc2)c1O.
What is the InChIKey of 7-(4-fluorophenyl)-7-[2-hydroxy-5-(hydroxymethyl)-3,4,6-trimethylphenyl]heptanoic acid?
The InChIKey is SYSUILGXAHBIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FO4/c1-14-15(2)23(28)22(16(3)20(14)13-25)19(7-5-4-6-8-21(26)27)17-9-11-18(24)12-10-17/h9-12,19,25,28H,4-8,13H2,1-3H3,(H,26,27).
What are the key properties of 7-(4-fluorophenyl)-7-[2-hydroxy-5-(hydroxymethyl)-3,4,6-trimethylphenyl]heptanoic acid?
7-(4-fluorophenyl)-7-[2-hydroxy-5-(hydroxymethyl)-3,4,6-trimethylphenyl]heptanoic acid has a molecular weight of 388.48 g/mol, XLogP of 5.12, 9 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-(hydroxymethyl)-3,4,6-trimethylphenyl]heptanoic acid is sourced from PubChem (CID 19936164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).