1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid

C23H24FNO4 — CID 16737130

IUPAC1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCCOc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)cc2c1
InChIInChI=1S/C23H24FNO4/c1-2-3-8-28-18-5-7-21-16(10-18)11-22(29-21)19-6-4-15(9-20(19)24)12-25-13-17(14-25)23(26)27/h4-7,9-11,17H,2-3,8,12-14H2,1H3,(H,26,27)
InChIKeyNYVMRTLEZFJAEU-UHFFFAOYSA-N
MW397.45 g/mol
LogP4.93
Rot. Bonds8

About 1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid

1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 16737130) has the molecular formula C23H24FNO4 and a molecular weight of 397.45 g/mol. Its IUPAC name is 1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
PubChem CID16737130
Molecular FormulaC23H24FNO4
Molecular Weight397.45 g/mol
Exact Mass397.17
IUPAC Name1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCCOc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)cc2c1
InChIInChI=1S/C23H24FNO4/c1-2-3-8-28-18-5-7-21-16(10-18)11-22(29-21)19-6-4-15(9-20(19)24)12-25-13-17(14-25)23(26)27/h4-7,9-11,17H,2-3,8,12-14H2,1H3,(H,26,27)
InChIKeyNYVMRTLEZFJAEU-UHFFFAOYSA-N
XLogP4.93
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid (CID 16737130) is 1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid is CCCCOc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)cc2c1.
What is the InChIKey of 1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is NYVMRTLEZFJAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO4/c1-2-3-8-28-18-5-7-21-16(10-18)11-22(29-21)19-6-4-15(9-20(19)24)12-25-13-17(14-25)23(26)27/h4-7,9-11,17H,2-3,8,12-14H2,1H3,(H,26,27).
What are the key properties of 1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 397.45 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 16737130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).