3-[4-[[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenoxy]methyl]phenyl]propanoic acid

C29H26FNO4 — CID 174458867

IUPAC3-[4-[[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenoxy]methyl]phenyl]propanoic acid
SMILESCC(C(=O)Nc1ccccc1OCc1ccc(CCC(=O)O)cc1)c1ccc(F)c2ccccc12
InChIInChI=1S/C29H26FNO4/c1-19(22-15-16-25(30)24-7-3-2-6-23(22)24)29(34)31-26-8-4-5-9-27(26)35-18-21-12-10-20(11-13-21)14-17-28(32)33/h2-13,15-16,19H,14,17-18H2,1H3,(H,31,34)(H,32,33)
InChIKeyZKWSJIVBNYAWPO-UHFFFAOYSA-N
MW471.53 g/mol
LogP6.32
Rot. Bonds9

About 3-[4-[[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenoxy]methyl]phenyl]propanoic acid

3-[4-[[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenoxy]methyl]phenyl]propanoic acid (PubChem CID 174458867) has the molecular formula C29H26FNO4 and a molecular weight of 471.53 g/mol. Its IUPAC name is 3-[4-[[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenoxy]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenoxy]methyl]phenyl]propanoic acid
PubChem CID174458867
Molecular FormulaC29H26FNO4
Molecular Weight471.53 g/mol
Exact Mass471.18
IUPAC Name3-[4-[[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenoxy]methyl]phenyl]propanoic acid
SMILESCC(C(=O)Nc1ccccc1OCc1ccc(CCC(=O)O)cc1)c1ccc(F)c2ccccc12
InChIInChI=1S/C29H26FNO4/c1-19(22-15-16-25(30)24-7-3-2-6-23(22)24)29(34)31-26-8-4-5-9-27(26)35-18-21-12-10-20(11-13-21)14-17-28(32)33/h2-13,15-16,19H,14,17-18H2,1H3,(H,31,34)(H,32,33)
InChIKeyZKWSJIVBNYAWPO-UHFFFAOYSA-N
XLogP6.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.53
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-[[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenoxy]methyl]phenyl]propanoic acid with MolForge

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Related Compounds

3-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-[(2-phenylhydrazinyl)methyl]phenyl]propanoic acid
CID 151684128
3-[4-[[(2R)-2-(2-fluorophenyl)propanoyl]amino]phenyl]propanoic acid
CID 97234530
4-[4-[[2-(2-naphthalen-1-ylpropanoylamino)phenyl]methoxy]phenyl]butanoic acid
CID 174458881
2-[[4-[[2-(2-phenylpropanoylamino)phenoxy]methyl]phenyl]methyl]benzoic acid
CID 174471570
3-[4-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenoxy]methyl]phenyl]propanoic acid
CID 174458870
(2S)-2-(4-fluoronaphthalen-1-yl)propanoic acid
CID 86333572
2-(2-methoxyphenoxy)-N-(2-phenylmethoxyphenyl)propanamide
CID 17093523
3-[4-[[2-(1-phenylethylcarbamoyl)phenoxy]methyl]phenyl]propanoic acid
CID 174458853
methyl (2R)-2-[[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]amino]-4-methylpentanoate
CID 68843310
4-[4-fluoro-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 10156574
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate
CID 42973466
N-(2-ethoxyphenyl)-3-phenylpropanamide
CID 849126

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenoxy]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenoxy]methyl]phenyl]propanoic acid (CID 174458867) is 3-[4-[[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenoxy]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenoxy]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenoxy]methyl]phenyl]propanoic acid is CC(C(=O)Nc1ccccc1OCc1ccc(CCC(=O)O)cc1)c1ccc(F)c2ccccc12.
What is the InChIKey of 3-[4-[[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenoxy]methyl]phenyl]propanoic acid?
The InChIKey is ZKWSJIVBNYAWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FNO4/c1-19(22-15-16-25(30)24-7-3-2-6-23(22)24)29(34)31-26-8-4-5-9-27(26)35-18-21-12-10-20(11-13-21)14-17-28(32)33/h2-13,15-16,19H,14,17-18H2,1H3,(H,31,34)(H,32,33).
What are the key properties of 3-[4-[[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenoxy]methyl]phenyl]propanoic acid?
3-[4-[[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenoxy]methyl]phenyl]propanoic acid has a molecular weight of 471.53 g/mol, XLogP of 6.32, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenoxy]methyl]phenyl]propanoic acid is sourced from PubChem (CID 174458867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).