1-[[3-fluoro-4-(5-phenoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid

C25H20FNO4 — CID 24850203

IUPAC1-[[3-fluoro-4-(5-phenoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4cc(Oc5ccccc5)ccc4o3)c(F)c2)C1
InChIInChI=1S/C25H20FNO4/c26-22-10-16(13-27-14-18(15-27)25(28)29)6-8-21(22)24-12-17-11-20(7-9-23(17)31-24)30-19-4-2-1-3-5-19/h1-12,18H,13-15H2,(H,28,29)
InChIKeyODLSUEXTQLSLLR-UHFFFAOYSA-N
MW417.44 g/mol
LogP5.55
Rot. Bonds6

About 1-[[3-fluoro-4-(5-phenoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid

1-[[3-fluoro-4-(5-phenoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 24850203) has the molecular formula C25H20FNO4 and a molecular weight of 417.44 g/mol. Its IUPAC name is 1-[[3-fluoro-4-(5-phenoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-fluoro-4-(5-phenoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID24850203
Molecular FormulaC25H20FNO4
Molecular Weight417.44 g/mol
Exact Mass417.14
IUPAC Name1-[[3-fluoro-4-(5-phenoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4cc(Oc5ccccc5)ccc4o3)c(F)c2)C1
InChIInChI=1S/C25H20FNO4/c26-22-10-16(13-27-14-18(15-27)25(28)29)6-8-21(22)24-12-17-11-20(7-9-23(17)31-24)30-19-4-2-1-3-5-19/h1-12,18H,13-15H2,(H,28,29)
InChIKeyODLSUEXTQLSLLR-UHFFFAOYSA-N
XLogP5.55
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.44
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-(5-phenoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-fluoro-4-(5-phenoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid (CID 24850203) is 1-[[3-fluoro-4-(5-phenoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-fluoro-4-(5-phenoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-fluoro-4-(5-phenoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3cc4cc(Oc5ccccc5)ccc4o3)c(F)c2)C1.
What is the InChIKey of 1-[[3-fluoro-4-(5-phenoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is ODLSUEXTQLSLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO4/c26-22-10-16(13-27-14-18(15-27)25(28)29)6-8-21(22)24-12-17-11-20(7-9-23(17)31-24)30-19-4-2-1-3-5-19/h1-12,18H,13-15H2,(H,28,29).
What are the key properties of 1-[[3-fluoro-4-(5-phenoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
1-[[3-fluoro-4-(5-phenoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 417.44 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-4-(5-phenoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 24850203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).