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

C25H26FNO3 — CID 16737319

IUPAC1-[[4-(5-cyclohexyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4cc(C5CCCCC5)ccc4o3)c(F)c2)C1
InChIInChI=1S/C25H26FNO3/c26-22-10-16(13-27-14-20(15-27)25(28)29)6-8-21(22)24-12-19-11-18(7-9-23(19)30-24)17-4-2-1-3-5-17/h6-12,17,20H,1-5,13-15H2,(H,28,29)
InChIKeyQLDYLMILANVJHQ-UHFFFAOYSA-N
MW407.49 g/mol
LogP5.80
Rot. Bonds5

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

1-[[4-(5-cyclohexyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 16737319) has the molecular formula C25H26FNO3 and a molecular weight of 407.49 g/mol. Its IUPAC name is 1-[[4-(5-cyclohexyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(5-cyclohexyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
PubChem CID16737319
Molecular FormulaC25H26FNO3
Molecular Weight407.49 g/mol
Exact Mass407.19
IUPAC Name1-[[4-(5-cyclohexyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4cc(C5CCCCC5)ccc4o3)c(F)c2)C1
InChIInChI=1S/C25H26FNO3/c26-22-10-16(13-27-14-20(15-27)25(28)29)6-8-21(22)24-12-19-11-18(7-9-23(19)30-24)17-4-2-1-3-5-17/h6-12,17,20H,1-5,13-15H2,(H,28,29)
InChIKeyQLDYLMILANVJHQ-UHFFFAOYSA-N
XLogP5.80
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(5-cyclohexyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(5-cyclohexyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid (CID 16737319) is 1-[[4-(5-cyclohexyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(5-cyclohexyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(5-cyclohexyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3cc4cc(C5CCCCC5)ccc4o3)c(F)c2)C1.
What is the InChIKey of 1-[[4-(5-cyclohexyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is QLDYLMILANVJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO3/c26-22-10-16(13-27-14-20(15-27)25(28)29)6-8-21(22)24-12-19-11-18(7-9-23(19)30-24)17-4-2-1-3-5-17/h6-12,17,20H,1-5,13-15H2,(H,28,29).
What are the key properties of 1-[[4-(5-cyclohexyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-(5-cyclohexyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 407.49 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(5-cyclohexyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 16737319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).