2-[3-fluoro-4-[3-(4-phenylbutanoyloxy)phenyl]phenyl]propanoic acid

C25H23FO4 — CID 148875108

IUPAC2-[3-fluoro-4-[3-(4-phenylbutanoyloxy)phenyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2cccc(OC(=O)CCCc3ccccc3)c2)c(F)c1
InChIInChI=1S/C25H23FO4/c1-17(25(28)29)19-13-14-22(23(26)16-19)20-10-6-11-21(15-20)30-24(27)12-5-9-18-7-3-2-4-8-18/h2-4,6-8,10-11,13-17H,5,9,12H2,1H3,(H,28,29)
InChIKeyPBYIWUQPRDURPC-UHFFFAOYSA-N
MW406.45 g/mol
LogP5.61
Rot. Bonds8

About 2-[3-fluoro-4-[3-(4-phenylbutanoyloxy)phenyl]phenyl]propanoic acid

2-[3-fluoro-4-[3-(4-phenylbutanoyloxy)phenyl]phenyl]propanoic acid (PubChem CID 148875108) has the molecular formula C25H23FO4 and a molecular weight of 406.45 g/mol. Its IUPAC name is 2-[3-fluoro-4-[3-(4-phenylbutanoyloxy)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-[3-(4-phenylbutanoyloxy)phenyl]phenyl]propanoic acid
PubChem CID148875108
Molecular FormulaC25H23FO4
Molecular Weight406.45 g/mol
Exact Mass406.16
IUPAC Name2-[3-fluoro-4-[3-(4-phenylbutanoyloxy)phenyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2cccc(OC(=O)CCCc3ccccc3)c2)c(F)c1
InChIInChI=1S/C25H23FO4/c1-17(25(28)29)19-13-14-22(23(26)16-19)20-10-6-11-21(15-20)30-24(27)12-5-9-18-7-3-2-4-8-18/h2-4,6-8,10-11,13-17H,5,9,12H2,1H3,(H,28,29)
InChIKeyPBYIWUQPRDURPC-UHFFFAOYSA-N
XLogP5.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.45
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[3-(4-phenylbutanoyloxy)phenyl]phenyl]propanoic acid?
The IUPAC name of 2-[3-fluoro-4-[3-(4-phenylbutanoyloxy)phenyl]phenyl]propanoic acid (CID 148875108) is 2-[3-fluoro-4-[3-(4-phenylbutanoyloxy)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-fluoro-4-[3-(4-phenylbutanoyloxy)phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-[3-fluoro-4-[3-(4-phenylbutanoyloxy)phenyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(-c2cccc(OC(=O)CCCc3ccccc3)c2)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-[3-(4-phenylbutanoyloxy)phenyl]phenyl]propanoic acid?
The InChIKey is PBYIWUQPRDURPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FO4/c1-17(25(28)29)19-13-14-22(23(26)16-19)20-10-6-11-21(15-20)30-24(27)12-5-9-18-7-3-2-4-8-18/h2-4,6-8,10-11,13-17H,5,9,12H2,1H3,(H,28,29).
What are the key properties of 2-[3-fluoro-4-[3-(4-phenylbutanoyloxy)phenyl]phenyl]propanoic acid?
2-[3-fluoro-4-[3-(4-phenylbutanoyloxy)phenyl]phenyl]propanoic acid has a molecular weight of 406.45 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[3-(4-phenylbutanoyloxy)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 148875108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).