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

C28H23F2NO3 — CID 44553760

IUPAC1-[[3-fluoro-4-[5-[1-(3-fluorophenyl)cyclopropyl]-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4cc(C5(c6cccc(F)c6)CC5)ccc4o3)c(F)c2)C1
InChIInChI=1S/C28H23F2NO3/c29-22-3-1-2-20(13-22)28(8-9-28)21-5-7-25-18(11-21)12-26(34-25)23-6-4-17(10-24(23)30)14-31-15-19(16-31)27(32)33/h1-7,10-13,19H,8-9,14-16H2,(H,32,33)
InChIKeyCFDRYNNSPPNETA-UHFFFAOYSA-N
MW459.49 g/mol
LogP5.97
Rot. Bonds6

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

1-[[3-fluoro-4-[5-[1-(3-fluorophenyl)cyclopropyl]-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 44553760) has the molecular formula C28H23F2NO3 and a molecular weight of 459.49 g/mol. Its IUPAC name is 1-[[3-fluoro-4-[5-[1-(3-fluorophenyl)cyclopropyl]-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-fluoro-4-[5-[1-(3-fluorophenyl)cyclopropyl]-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID44553760
Molecular FormulaC28H23F2NO3
Molecular Weight459.49 g/mol
Exact Mass459.16
IUPAC Name1-[[3-fluoro-4-[5-[1-(3-fluorophenyl)cyclopropyl]-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4cc(C5(c6cccc(F)c6)CC5)ccc4o3)c(F)c2)C1
InChIInChI=1S/C28H23F2NO3/c29-22-3-1-2-20(13-22)28(8-9-28)21-5-7-25-18(11-21)12-26(34-25)23-6-4-17(10-24(23)30)14-31-15-19(16-31)27(32)33/h1-7,10-13,19H,8-9,14-16H2,(H,32,33)
InChIKeyCFDRYNNSPPNETA-UHFFFAOYSA-N
XLogP5.97
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 ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-[5-[1-(3-fluorophenyl)cyclopropyl]-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-fluoro-4-[5-[1-(3-fluorophenyl)cyclopropyl]-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 44553760) is 1-[[3-fluoro-4-[5-[1-(3-fluorophenyl)cyclopropyl]-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-fluoro-4-[5-[1-(3-fluorophenyl)cyclopropyl]-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-fluoro-4-[5-[1-(3-fluorophenyl)cyclopropyl]-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3cc4cc(C5(c6cccc(F)c6)CC5)ccc4o3)c(F)c2)C1.
What is the InChIKey of 1-[[3-fluoro-4-[5-[1-(3-fluorophenyl)cyclopropyl]-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is CFDRYNNSPPNETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2NO3/c29-22-3-1-2-20(13-22)28(8-9-28)21-5-7-25-18(11-21)12-26(34-25)23-6-4-17(10-24(23)30)14-31-15-19(16-31)27(32)33/h1-7,10-13,19H,8-9,14-16H2,(H,32,33).
What are the key properties of 1-[[3-fluoro-4-[5-[1-(3-fluorophenyl)cyclopropyl]-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[3-fluoro-4-[5-[1-(3-fluorophenyl)cyclopropyl]-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 459.49 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-4-[5-[1-(3-fluorophenyl)cyclopropyl]-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 44553760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).