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

C24H31FN2O3 — CID 11654554

IUPAC3-[3-fluoro-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2F)c1
InChIInChI=1S/C24H31FN2O3/c1-3-4-5-6-7-15-26-24(30)27(2)20-10-8-9-19(17-20)21-13-11-18(16-22(21)25)12-14-23(28)29/h8-11,13,16-17H,3-7,12,14-15H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyVABNSWFOXVGFIB-UHFFFAOYSA-N
MW414.52 g/mol
LogP5.63
Rot. Bonds11

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

3-[3-fluoro-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid (PubChem CID 11654554) has the molecular formula C24H31FN2O3 and a molecular weight of 414.52 g/mol. Its IUPAC name is 3-[3-fluoro-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
PubChem CID11654554
Molecular FormulaC24H31FN2O3
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Name3-[3-fluoro-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2F)c1
InChIInChI=1S/C24H31FN2O3/c1-3-4-5-6-7-15-26-24(30)27(2)20-10-8-9-19(17-20)21-13-11-18(16-22(21)25)12-14-23(28)29/h8-11,13,16-17H,3-7,12,14-15H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyVABNSWFOXVGFIB-UHFFFAOYSA-N
XLogP5.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.52
LogP ≤ 55.63
H-Bond Donors ≤ 52
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-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-fluoro-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid (CID 11654554) is 3-[3-fluoro-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-fluoro-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2F)c1.
What is the InChIKey of 3-[3-fluoro-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid?
The InChIKey is VABNSWFOXVGFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O3/c1-3-4-5-6-7-15-26-24(30)27(2)20-10-8-9-19(17-20)21-13-11-18(16-22(21)25)12-14-23(28)29/h8-11,13,16-17H,3-7,12,14-15H2,1-2H3,(H,26,30)(H,28,29).
What are the key properties of 3-[3-fluoro-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid?
3-[3-fluoro-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid has a molecular weight of 414.52 g/mol, XLogP of 5.63, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 11654554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).