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

C28H23F2NO3 — CID 44553596

IUPAC3-fluoro-1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1(F)CN(Cc2ccc(-c3cc4cc(C5(c6ccccc6)CC5)ccc4o3)c(F)c2)C1
InChIInChI=1S/C28H23F2NO3/c29-23-12-18(15-31-16-28(30,17-31)26(32)33)6-8-22(23)25-14-19-13-21(7-9-24(19)34-25)27(10-11-27)20-4-2-1-3-5-20/h1-9,12-14H,10-11,15-17H2,(H,32,33)
InChIKeyDXUSVHRVJGLKOD-UHFFFAOYSA-N
MW459.49 g/mol
LogP5.93
Rot. Bonds6

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

3-fluoro-1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 44553596) has the molecular formula C28H23F2NO3 and a molecular weight of 459.49 g/mol. Its IUPAC name is 3-fluoro-1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID44553596
Molecular FormulaC28H23F2NO3
Molecular Weight459.49 g/mol
Exact Mass459.16
IUPAC Name3-fluoro-1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1(F)CN(Cc2ccc(-c3cc4cc(C5(c6ccccc6)CC5)ccc4o3)c(F)c2)C1
InChIInChI=1S/C28H23F2NO3/c29-23-12-18(15-31-16-28(30,17-31)26(32)33)6-8-22(23)25-14-19-13-21(7-9-24(19)34-25)27(10-11-27)20-4-2-1-3-5-20/h1-9,12-14H,10-11,15-17H2,(H,32,33)
InChIKeyDXUSVHRVJGLKOD-UHFFFAOYSA-N
XLogP5.93
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.49
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 44553596) is 3-fluoro-1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1(F)CN(Cc2ccc(-c3cc4cc(C5(c6ccccc6)CC5)ccc4o3)c(F)c2)C1.
What is the InChIKey of 3-fluoro-1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is DXUSVHRVJGLKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2NO3/c29-23-12-18(15-31-16-28(30,17-31)26(32)33)6-8-22(23)25-14-19-13-21(7-9-24(19)34-25)27(10-11-27)20-4-2-1-3-5-20/h1-9,12-14H,10-11,15-17H2,(H,32,33).
What are the key properties of 3-fluoro-1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
3-fluoro-1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 459.49 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 44553596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).