3-[[4-(5-cyclopentyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]propanoic acid

C23H24FNO3 — CID 16736332

IUPAC3-[[4-(5-cyclopentyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc(-c2cc3cc(C4CCCC4)ccc3o2)c(F)c1
InChIInChI=1S/C23H24FNO3/c24-20-11-15(14-25-10-9-23(26)27)5-7-19(20)22-13-18-12-17(6-8-21(18)28-22)16-3-1-2-4-16/h5-8,11-13,16,25H,1-4,9-10,14H2,(H,26,27)
InChIKeyFHWCBQVCLUKTJA-UHFFFAOYSA-N
MW381.45 g/mol
LogP5.46
Rot. Bonds7

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

3-[[4-(5-cyclopentyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]propanoic acid (PubChem CID 16736332) has the molecular formula C23H24FNO3 and a molecular weight of 381.45 g/mol. Its IUPAC name is 3-[[4-(5-cyclopentyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(5-cyclopentyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]propanoic acid
PubChem CID16736332
Molecular FormulaC23H24FNO3
Molecular Weight381.45 g/mol
Exact Mass381.17
IUPAC Name3-[[4-(5-cyclopentyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc(-c2cc3cc(C4CCCC4)ccc3o2)c(F)c1
InChIInChI=1S/C23H24FNO3/c24-20-11-15(14-25-10-9-23(26)27)5-7-19(20)22-13-18-12-17(6-8-21(18)28-22)16-3-1-2-4-16/h5-8,11-13,16,25H,1-4,9-10,14H2,(H,26,27)
InChIKeyFHWCBQVCLUKTJA-UHFFFAOYSA-N
XLogP5.46
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.45
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Mefuparib
CID 71488522
3-[2-(4-Fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 59275424
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
1-(4-(6-Benzylbenzofuran-2-yl)-3-fluorobenzyl)azetidine-3-carboxylic acid
CID 53320088
4-[2-(4-Fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 59275156

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-cyclopentyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-(5-cyclopentyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]propanoic acid (CID 16736332) is 3-[[4-(5-cyclopentyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(5-cyclopentyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-(5-cyclopentyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]propanoic acid is O=C(O)CCNCc1ccc(-c2cc3cc(C4CCCC4)ccc3o2)c(F)c1.
What is the InChIKey of 3-[[4-(5-cyclopentyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]propanoic acid?
The InChIKey is FHWCBQVCLUKTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO3/c24-20-11-15(14-25-10-9-23(26)27)5-7-19(20)22-13-18-12-17(6-8-21(18)28-22)16-3-1-2-4-16/h5-8,11-13,16,25H,1-4,9-10,14H2,(H,26,27).
What are the key properties of 3-[[4-(5-cyclopentyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]propanoic acid?
3-[[4-(5-cyclopentyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]propanoic acid has a molecular weight of 381.45 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-cyclopentyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]propanoic acid is sourced from PubChem (CID 16736332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).