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

C23H25NO4 — CID 53322110

IUPAC1-[[4-(5-butoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCCOc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3)cc2c1
InChIInChI=1S/C23H25NO4/c1-2-3-10-27-20-8-9-21-18(11-20)12-22(28-21)17-6-4-16(5-7-17)13-24-14-19(15-24)23(25)26/h4-9,11-12,19H,2-3,10,13-15H2,1H3,(H,25,26)
InChIKeyZLCISYJAVWZCIK-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.80
Rot. Bonds8

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

1-[[4-(5-butoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 53322110) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-[[4-(5-butoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(5-butoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID53322110
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name1-[[4-(5-butoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCCOc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3)cc2c1
InChIInChI=1S/C23H25NO4/c1-2-3-10-27-20-8-9-21-18(11-20)12-22(28-21)17-6-4-16(5-7-17)13-24-14-19(15-24)23(25)26/h4-9,11-12,19H,2-3,10,13-15H2,1H3,(H,25,26)
InChIKeyZLCISYJAVWZCIK-UHFFFAOYSA-N
XLogP4.80
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phenicaberan
CID 40122
2-Benzyl-4-[(dimethylamino)methyl]-1-benzofuran-5-ol
CID 657581
Ethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate
CID 2129850
3-Benzofurancarboxylic acid, 4-((dimethylamino)methyl)-5-hydroxy-2-phenyl-, ethyl ester, hydrochloride (1:1)
CID 10452131
Ethyl 5-hydroxy-2-phenyl-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-carboxylate
CID 2129848
1-(4-(5-(Cyclopentylmethoxy)benzofuran-2-yl)-3-fluorobenzyl)azetidine-3-carboxylic acid
CID 16735046
1-(4-(5-(Cyclopropylmethoxy)benzofuran-2-yl)-3-fluorobenzyl)azetidine-3-carboxylic acid
CID 16736754
1-(4-(5-Butoxybenzofuran-2-yl)-3-chlorobenzyl)azetidine-3-carboxylic acid
CID 16736755
1-(4-(5-Butoxybenzofuran-2-yl)-3-fluorobenzyl)azetidine-3-carboxylic acid
CID 16737130
1-(4-(5-Butoxybenzofuran-2-yl)-3-methoxybenzyl)azetidine-3-carboxylic acid
CID 16737316
1-(4-(5-Cyclohexylbenzofuran-2-yl)-3-fluorobenzyl)azetidine-3-carboxylic acid
CID 16737319
1-(4-(5-Isobutylbenzofuran-2-yl)benzyl)azetidine-3-carboxylic acid
CID 16737504

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(5-butoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(5-butoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid (CID 53322110) is 1-[[4-(5-butoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(5-butoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(5-butoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid is CCCCOc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3)cc2c1.
What is the InChIKey of 1-[[4-(5-butoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is ZLCISYJAVWZCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-2-3-10-27-20-8-9-21-18(11-20)12-22(28-21)17-6-4-16(5-7-17)13-24-14-19(15-24)23(25)26/h4-9,11-12,19H,2-3,10,13-15H2,1H3,(H,25,26).
What are the key properties of 1-[[4-(5-butoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-(5-butoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 379.46 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(5-butoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 53322110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).