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

C25H27NO3 — CID 16737670

IUPAC1-[[4-(5-cyclohexyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4cc(C5CCCCC5)ccc4o3)cc2)C1
InChIInChI=1S/C25H27NO3/c27-25(28)22-15-26(16-22)14-17-6-8-19(9-7-17)24-13-21-12-20(10-11-23(21)29-24)18-4-2-1-3-5-18/h6-13,18,22H,1-5,14-16H2,(H,27,28)
InChIKeyHGHYQVXLKNDCDC-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.66
Rot. Bonds5

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

1-[[4-(5-cyclohexyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 16737670) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-[[4-(5-cyclohexyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(5-cyclohexyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID16737670
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name1-[[4-(5-cyclohexyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4cc(C5CCCCC5)ccc4o3)cc2)C1
InChIInChI=1S/C25H27NO3/c27-25(28)22-15-26(16-22)14-17-6-8-19(9-7-17)24-13-21-12-20(10-11-23(21)29-24)18-4-2-1-3-5-18/h6-13,18,22H,1-5,14-16H2,(H,27,28)
InChIKeyHGHYQVXLKNDCDC-UHFFFAOYSA-N
XLogP5.66
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(5-cyclohexyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(5-cyclohexyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid (CID 16737670) is 1-[[4-(5-cyclohexyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(5-cyclohexyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(5-cyclohexyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3cc4cc(C5CCCCC5)ccc4o3)cc2)C1.
What is the InChIKey of 1-[[4-(5-cyclohexyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is HGHYQVXLKNDCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3/c27-25(28)22-15-26(16-22)14-17-6-8-19(9-7-17)24-13-21-12-20(10-11-23(21)29-24)18-4-2-1-3-5-18/h6-13,18,22H,1-5,14-16H2,(H,27,28).
What are the key properties of 1-[[4-(5-cyclohexyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-(5-cyclohexyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 389.50 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(5-cyclohexyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 16737670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).