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

C23H25NO3 — CID 16737667

IUPAC1-[[4-(5-butyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCCc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3)cc2c1
InChIInChI=1S/C23H25NO3/c1-2-3-4-16-7-10-21-19(11-16)12-22(27-21)18-8-5-17(6-9-18)13-24-14-20(15-24)23(25)26/h5-12,20H,2-4,13-15H2,1H3,(H,25,26)
InChIKeyRNLDQNXXXBUINJ-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.96
Rot. Bonds7

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

1-[[4-(5-butyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 16737667) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-[[4-(5-butyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(5-butyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID16737667
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name1-[[4-(5-butyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCCc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3)cc2c1
InChIInChI=1S/C23H25NO3/c1-2-3-4-16-7-10-21-19(11-16)12-22(27-21)18-8-5-17(6-9-18)13-24-14-20(15-24)23(25)26/h5-12,20H,2-4,13-15H2,1H3,(H,25,26)
InChIKeyRNLDQNXXXBUINJ-UHFFFAOYSA-N
XLogP4.96
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(5-butyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(5-butyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid (CID 16737667) is 1-[[4-(5-butyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(5-butyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(5-butyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid is CCCCc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3)cc2c1.
What is the InChIKey of 1-[[4-(5-butyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is RNLDQNXXXBUINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3/c1-2-3-4-16-7-10-21-19(11-16)12-22(27-21)18-8-5-17(6-9-18)13-24-14-20(15-24)23(25)26/h5-12,20H,2-4,13-15H2,1H3,(H,25,26).
What are the key properties of 1-[[4-(5-butyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-(5-butyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 363.46 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(5-butyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 16737667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).