3-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]-2-methylpropanoic acid

C26H24FNO3 — CID 58415408

IUPAC3-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]-2-methylpropanoic acid
SMILESCC(CNCc1ccc(-c2cc3cc(Cc4ccccc4)ccc3o2)c(F)c1)C(=O)O
InChIInChI=1S/C26H24FNO3/c1-17(26(29)30)15-28-16-20-7-9-22(23(27)13-20)25-14-21-12-19(8-10-24(21)31-25)11-18-5-3-2-4-6-18/h2-10,12-14,17,28H,11,15-16H2,1H3,(H,29,30)
InChIKeyLKAJGVZFQVIWCD-UHFFFAOYSA-N
MW417.48 g/mol
LogP5.64
Rot. Bonds8

About 3-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]-2-methylpropanoic acid

3-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]-2-methylpropanoic acid (PubChem CID 58415408) has the molecular formula C26H24FNO3 and a molecular weight of 417.48 g/mol. Its IUPAC name is 3-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]-2-methylpropanoic acid
PubChem CID58415408
Molecular FormulaC26H24FNO3
Molecular Weight417.48 g/mol
Exact Mass417.17
IUPAC Name3-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]-2-methylpropanoic acid
SMILESCC(CNCc1ccc(-c2cc3cc(Cc4ccccc4)ccc3o2)c(F)c1)C(=O)O
InChIInChI=1S/C26H24FNO3/c1-17(26(29)30)15-28-16-20-7-9-22(23(27)13-20)25-14-21-12-19(8-10-24(21)31-25)11-18-5-3-2-4-6-18/h2-10,12-14,17,28H,11,15-16H2,1H3,(H,29,30)
InChIKeyLKAJGVZFQVIWCD-UHFFFAOYSA-N
XLogP5.64
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.48
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 53468653
Mefuparib
CID 71488522
3-[2-(4-Fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 59275424
2-(2-(2-((2-Chloro-3-(trifluoromethyl)benzyl)(2,2-diphenylethyl)amino)ethyl)benzofuran-5-yl)acetic acid
CID 9808622
1-(4-(5-Cyclohexylbenzofuran-2-yl)-3-fluorobenzyl)azetidine-3-carboxylic acid
CID 16737319
1-(4-(5-Isobutylbenzofuran-2-yl)benzyl)azetidine-3-carboxylic acid
CID 16737504
1-(4-(5-Phenethylbenzofuran-2-yl)benzyl)azetidine-3-carboxylic acid
CID 16737505
1-(4-(5-Benzylbenzofuran-2-yl)-2-fluorobenzyl)azetidine-3-carboxylic acid
CID 16737507
1-(4-(5-Butylbenzofuran-2-yl)benzyl)azetidine-3-carboxylic acid
CID 16737667
1-(4-(5-Benzylbenzofuran-2-yl)benzyl)azetidine-3-carboxylic acid
CID 16737668
1-(4-(5-Cyclohexylbenzofuran-2-yl)benzyl)azetidine-3-carboxylic acid
CID 16737670
1-(4-(5-Benzylbenzofuran-2-yl)-3-fluorobenzyl)azetidine-3-carboxylic acid
CID 16737679

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]-2-methylpropanoic acid (CID 58415408) is 3-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]-2-methylpropanoic acid is CC(CNCc1ccc(-c2cc3cc(Cc4ccccc4)ccc3o2)c(F)c1)C(=O)O.
What is the InChIKey of 3-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]-2-methylpropanoic acid?
The InChIKey is LKAJGVZFQVIWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO3/c1-17(26(29)30)15-28-16-20-7-9-22(23(27)13-20)25-14-21-12-19(8-10-24(21)31-25)11-18-5-3-2-4-6-18/h2-10,12-14,17,28H,11,15-16H2,1H3,(H,29,30).
What are the key properties of 3-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]-2-methylpropanoic acid?
3-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]-2-methylpropanoic acid has a molecular weight of 417.48 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 58415408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).