3-[3-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid

C25H32FNO3 — CID 11683063

IUPAC3-[3-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
SMILESCCCCCCCC(=O)N(C)Cc1cccc(-c2ccc(CCC(=O)O)cc2F)c1
InChIInChI=1S/C25H32FNO3/c1-3-4-5-6-7-11-24(28)27(2)18-20-9-8-10-21(16-20)22-14-12-19(17-23(22)26)13-15-25(29)30/h8-10,12,14,16-17H,3-7,11,13,15,18H2,1-2H3,(H,29,30)
InChIKeyLINRBLWXYNISCF-UHFFFAOYSA-N
MW413.53 g/mol
LogP5.83
Rot. Bonds12

About 3-[3-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid

3-[3-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid (PubChem CID 11683063) has the molecular formula C25H32FNO3 and a molecular weight of 413.53 g/mol. Its IUPAC name is 3-[3-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
PubChem CID11683063
Molecular FormulaC25H32FNO3
Molecular Weight413.53 g/mol
Exact Mass413.24
IUPAC Name3-[3-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
SMILESCCCCCCCC(=O)N(C)Cc1cccc(-c2ccc(CCC(=O)O)cc2F)c1
InChIInChI=1S/C25H32FNO3/c1-3-4-5-6-7-11-24(28)27(2)18-20-9-8-10-21(16-20)22-14-12-19(17-23(22)26)13-15-25(29)30/h8-10,12,14,16-17H,3-7,11,13,15,18H2,1-2H3,(H,29,30)
InChIKeyLINRBLWXYNISCF-UHFFFAOYSA-N
XLogP5.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.53
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[3-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid (CID 11683063) is 3-[3-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid is CCCCCCCC(=O)N(C)Cc1cccc(-c2ccc(CCC(=O)O)cc2F)c1.
What is the InChIKey of 3-[3-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid?
The InChIKey is LINRBLWXYNISCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FNO3/c1-3-4-5-6-7-11-24(28)27(2)18-20-9-8-10-21(16-20)22-14-12-19(17-23(22)26)13-15-25(29)30/h8-10,12,14,16-17H,3-7,11,13,15,18H2,1-2H3,(H,29,30).
What are the key properties of 3-[3-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid?
3-[3-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid has a molecular weight of 413.53 g/mol, XLogP of 5.83, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 11683063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).