3-[2,6-difluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid

C25H31F2NO3 — CID 11697710

IUPAC3-[2,6-difluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
SMILESCCCCCCCC(=O)N(C)Cc1cccc(-c2cc(F)c(CCC(=O)O)c(F)c2)c1
InChIInChI=1S/C25H31F2NO3/c1-3-4-5-6-7-11-24(29)28(2)17-18-9-8-10-19(14-18)20-15-22(26)21(23(27)16-20)12-13-25(30)31/h8-10,14-16H,3-7,11-13,17H2,1-2H3,(H,30,31)
InChIKeyLFXSVDCCCAZWCZ-UHFFFAOYSA-N
MW431.52 g/mol
LogP5.97
Rot. Bonds12

About 3-[2,6-difluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid

3-[2,6-difluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid (PubChem CID 11697710) has the molecular formula C25H31F2NO3 and a molecular weight of 431.52 g/mol. Its IUPAC name is 3-[2,6-difluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2,6-difluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
PubChem CID11697710
Molecular FormulaC25H31F2NO3
Molecular Weight431.52 g/mol
Exact Mass431.23
IUPAC Name3-[2,6-difluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
SMILESCCCCCCCC(=O)N(C)Cc1cccc(-c2cc(F)c(CCC(=O)O)c(F)c2)c1
InChIInChI=1S/C25H31F2NO3/c1-3-4-5-6-7-11-24(29)28(2)17-18-9-8-10-19(14-18)20-15-22(26)21(23(27)16-20)12-13-25(30)31/h8-10,14-16H,3-7,11-13,17H2,1-2H3,(H,30,31)
InChIKeyLFXSVDCCCAZWCZ-UHFFFAOYSA-N
XLogP5.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 55.97
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-[2,6-difluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[2,6-difluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid (CID 11697710) is 3-[2,6-difluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2,6-difluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2,6-difluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid is CCCCCCCC(=O)N(C)Cc1cccc(-c2cc(F)c(CCC(=O)O)c(F)c2)c1.
What is the InChIKey of 3-[2,6-difluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid?
The InChIKey is LFXSVDCCCAZWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2NO3/c1-3-4-5-6-7-11-24(29)28(2)17-18-9-8-10-19(14-18)20-15-22(26)21(23(27)16-20)12-13-25(30)31/h8-10,14-16H,3-7,11-13,17H2,1-2H3,(H,30,31).
What are the key properties of 3-[2,6-difluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid?
3-[2,6-difluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid has a molecular weight of 431.52 g/mol, XLogP of 5.97, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-difluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 11697710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).