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

C25H26FNO4 — CID 16735046

IUPAC1-[[4-[5-(cyclopentylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4cc(OCC5CCCC5)ccc4o3)c(F)c2)C1
InChIInChI=1S/C25H26FNO4/c26-22-9-17(12-27-13-19(14-27)25(28)29)5-7-21(22)24-11-18-10-20(6-8-23(18)31-24)30-15-16-3-1-2-4-16/h5-11,16,19H,1-4,12-15H2,(H,28,29)
InChIKeyFRFMAYDLFUKCGC-UHFFFAOYSA-N
MW423.48 g/mol
LogP5.32
Rot. Bonds7

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

1-[[4-[5-(cyclopentylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 16735046) has the molecular formula C25H26FNO4 and a molecular weight of 423.48 g/mol. Its IUPAC name is 1-[[4-[5-(cyclopentylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-(cyclopentylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
PubChem CID16735046
Molecular FormulaC25H26FNO4
Molecular Weight423.48 g/mol
Exact Mass423.18
IUPAC Name1-[[4-[5-(cyclopentylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4cc(OCC5CCCC5)ccc4o3)c(F)c2)C1
InChIInChI=1S/C25H26FNO4/c26-22-9-17(12-27-13-19(14-27)25(28)29)5-7-21(22)24-11-18-10-20(6-8-23(18)31-24)30-15-16-3-1-2-4-16/h5-11,16,19H,1-4,12-15H2,(H,28,29)
InChIKeyFRFMAYDLFUKCGC-UHFFFAOYSA-N
XLogP5.32
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(cyclopentylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-(cyclopentylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid (CID 16735046) is 1-[[4-[5-(cyclopentylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-(cyclopentylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-(cyclopentylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3cc4cc(OCC5CCCC5)ccc4o3)c(F)c2)C1.
What is the InChIKey of 1-[[4-[5-(cyclopentylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is FRFMAYDLFUKCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO4/c26-22-9-17(12-27-13-19(14-27)25(28)29)5-7-21(22)24-11-18-10-20(6-8-23(18)31-24)30-15-16-3-1-2-4-16/h5-11,16,19H,1-4,12-15H2,(H,28,29).
What are the key properties of 1-[[4-[5-(cyclopentylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-(cyclopentylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 423.48 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(cyclopentylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 16735046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).