1-[[3-methyl-6-(4-phenylbutoxy)-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid

C24H27NO4 — CID 23121599

IUPAC1-[[3-methyl-6-(4-phenylbutoxy)-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCc1c(CN2CC(C(=O)O)C2)oc2cc(OCCCCc3ccccc3)ccc12
InChIInChI=1S/C24H27NO4/c1-17-21-11-10-20(28-12-6-5-9-18-7-3-2-4-8-18)13-22(21)29-23(17)16-25-14-19(15-25)24(26)27/h2-4,7-8,10-11,13,19H,5-6,9,12,14-16H2,1H3,(H,26,27)
InChIKeyDQTBHXIGQABLDD-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.66
Rot. Bonds9

About 1-[[3-methyl-6-(4-phenylbutoxy)-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid

1-[[3-methyl-6-(4-phenylbutoxy)-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 23121599) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 1-[[3-methyl-6-(4-phenylbutoxy)-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-methyl-6-(4-phenylbutoxy)-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID23121599
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name1-[[3-methyl-6-(4-phenylbutoxy)-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCc1c(CN2CC(C(=O)O)C2)oc2cc(OCCCCc3ccccc3)ccc12
InChIInChI=1S/C24H27NO4/c1-17-21-11-10-20(28-12-6-5-9-18-7-3-2-4-8-18)13-22(21)29-23(17)16-25-14-19(15-25)24(26)27/h2-4,7-8,10-11,13,19H,5-6,9,12,14-16H2,1H3,(H,26,27)
InChIKeyDQTBHXIGQABLDD-UHFFFAOYSA-N
XLogP4.66
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[[3-methyl-6-(4-phenylbutoxy)-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[3-methyl-6-(4-phenylbutoxy)-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-methyl-6-(4-phenylbutoxy)-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid (CID 23121599) is 1-[[3-methyl-6-(4-phenylbutoxy)-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-methyl-6-(4-phenylbutoxy)-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-methyl-6-(4-phenylbutoxy)-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid is Cc1c(CN2CC(C(=O)O)C2)oc2cc(OCCCCc3ccccc3)ccc12.
What is the InChIKey of 1-[[3-methyl-6-(4-phenylbutoxy)-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is DQTBHXIGQABLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-17-21-11-10-20(28-12-6-5-9-18-7-3-2-4-8-18)13-22(21)29-23(17)16-25-14-19(15-25)24(26)27/h2-4,7-8,10-11,13,19H,5-6,9,12,14-16H2,1H3,(H,26,27).
What are the key properties of 1-[[3-methyl-6-(4-phenylbutoxy)-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[3-methyl-6-(4-phenylbutoxy)-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 393.48 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methyl-6-(4-phenylbutoxy)-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 23121599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).