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

C24H27NO5 — CID 16737316

IUPAC1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-methoxyphenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCCOc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3OC)cc2c1
InChIInChI=1S/C24H27NO5/c1-3-4-9-29-19-6-8-21-17(11-19)12-23(30-21)20-7-5-16(10-22(20)28-2)13-25-14-18(15-25)24(26)27/h5-8,10-12,18H,3-4,9,13-15H2,1-2H3,(H,26,27)
InChIKeyBFJBNYIYUUPKMY-UHFFFAOYSA-N
MW409.48 g/mol
LogP4.80
Rot. Bonds9

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

1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-methoxyphenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 16737316) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is 1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-methoxyphenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-methoxyphenyl]methyl]azetidine-3-carboxylic acid
PubChem CID16737316
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-methoxyphenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCCOc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3OC)cc2c1
InChIInChI=1S/C24H27NO5/c1-3-4-9-29-19-6-8-21-17(11-19)12-23(30-21)20-7-5-16(10-22(20)28-2)13-25-14-18(15-25)24(26)27/h5-8,10-12,18H,3-4,9,13-15H2,1-2H3,(H,26,27)
InChIKeyBFJBNYIYUUPKMY-UHFFFAOYSA-N
XLogP4.80
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Phenicaberan
CID 40122
Ethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate
CID 2129850
(2,5-Dimethoxy-phenyl)-(4-dimethylaminomethyl-5-hydroxy-benzofuran-3-yl)-methanone
CID 23724433
3-Benzofurancarboxylic acid, 4-((dimethylamino)methyl)-5-hydroxy-2-phenyl-, ethyl ester, hydrochloride (1:1)
CID 10452131
5-ethoxy-N,N-dimethyl-2-phenyl-1-benzofuran-3-carboxamide
CID 782051
Ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate
CID 1113703
Ethyl 5-hydroxy-2-phenyl-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-carboxylate
CID 2129848
5-methoxy-N,N-dimethyl-2-phenyl-1-benzofuran-3-carboxamide
CID 679872
{4-[(Diethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl}(phenyl)methanone
CID 759871
4-[(Dimethylamino)methyl]-3-[hydroxy(phenyl)methyl]-1-benzofuran-5-ol
CID 34623
Ethyl 5-methoxy-2-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate
CID 38727
Benzofuran-5-ol, 3-benzoyl-2-methyl-4-dimethylaminomethyl-
CID 628122

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-methoxyphenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-methoxyphenyl]methyl]azetidine-3-carboxylic acid (CID 16737316) is 1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-methoxyphenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-methoxyphenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-methoxyphenyl]methyl]azetidine-3-carboxylic acid is CCCCOc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3OC)cc2c1.
What is the InChIKey of 1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-methoxyphenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is BFJBNYIYUUPKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-3-4-9-29-19-6-8-21-17(11-19)12-23(30-21)20-7-5-16(10-22(20)28-2)13-25-14-18(15-25)24(26)27/h5-8,10-12,18H,3-4,9,13-15H2,1-2H3,(H,26,27).
What are the key properties of 1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-methoxyphenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-methoxyphenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 409.48 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-methoxyphenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 16737316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).