3-[2-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid

C25H32FNO3 — CID 11718581

IUPAC3-[2-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
SMILESCCCCCCCC(=O)N(C)Cc1cccc(-c2ccc(CCC(=O)O)c(F)c2)c1
InChIInChI=1S/C25H32FNO3/c1-3-4-5-6-7-11-24(28)27(2)18-19-9-8-10-21(16-19)22-13-12-20(23(26)17-22)14-15-25(29)30/h8-10,12-13,16-17H,3-7,11,14-15,18H2,1-2H3,(H,29,30)
InChIKeyWFGSVRFGHKFHFQ-UHFFFAOYSA-N
MW413.53 g/mol
LogP5.83
Rot. Bonds12

About 3-[2-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid

3-[2-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid (PubChem CID 11718581) has the molecular formula C25H32FNO3 and a molecular weight of 413.53 g/mol. Its IUPAC name is 3-[2-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
PubChem CID11718581
Molecular FormulaC25H32FNO3
Molecular Weight413.53 g/mol
Exact Mass413.24
IUPAC Name3-[2-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
SMILESCCCCCCCC(=O)N(C)Cc1cccc(-c2ccc(CCC(=O)O)c(F)c2)c1
InChIInChI=1S/C25H32FNO3/c1-3-4-5-6-7-11-24(28)27(2)18-19-9-8-10-21(16-19)22-13-12-20(23(26)17-22)14-15-25(29)30/h8-10,12-13,16-17H,3-7,11,14-15,18H2,1-2H3,(H,29,30)
InChIKeyWFGSVRFGHKFHFQ-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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Related Compounds

3-[3-(butylamino)-4-[3-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 11568347
N-[(3-bromophenyl)methyl]-N-methyloctanamide
CID 63531668
3-[3-[2-(diethylamino)ethoxy]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 11511822
2-(2-benzoylanilino)-3-[4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 77490608
3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid
CID 11553138
methyl 3-[3-butoxy-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoate
CID 69261117
N-[(3-carbamothioylphenyl)methyl]-N-methylheptanamide
CID 114752780
N-benzyl-N-methylpentanamide
CID 4629611
(2S)-2-ethoxy-3-[6-[3-[[heptanoyl(methyl)amino]methyl]phenyl]-3-pyridinyl]propanoic acid
CID 67147794
N-methyl-N-[[3-(5-prop-2-enylthiophen-2-yl)phenyl]methyl]octanamide
CID 141146367
N-[(4-bromophenyl)methyl]-N-methyloctanamide
CID 63531159
N-[(4-bromophenyl)methyl]-N-methyldecanamide
CID 65428442

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid (CID 11718581) is 3-[2-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid is CCCCCCCC(=O)N(C)Cc1cccc(-c2ccc(CCC(=O)O)c(F)c2)c1.
What is the InChIKey of 3-[2-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid?
The InChIKey is WFGSVRFGHKFHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FNO3/c1-3-4-5-6-7-11-24(28)27(2)18-19-9-8-10-21(16-19)22-13-12-20(23(26)17-22)14-15-25(29)30/h8-10,12-13,16-17H,3-7,11,14-15,18H2,1-2H3,(H,29,30).
What are the key properties of 3-[2-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid?
3-[2-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-[2-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 11718581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).