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

C23H24ClNO4 — CID 16736755

IUPAC1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-chlorophenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCCOc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3Cl)cc2c1
InChIInChI=1S/C23H24ClNO4/c1-2-3-8-28-18-5-7-21-16(10-18)11-22(29-21)19-6-4-15(9-20(19)24)12-25-13-17(14-25)23(26)27/h4-7,9-11,17H,2-3,8,12-14H2,1H3,(H,26,27)
InChIKeyKAEUWGJEROCSNU-UHFFFAOYSA-N
MW413.90 g/mol
LogP5.45
Rot. Bonds8

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

1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-chlorophenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 16736755) has the molecular formula C23H24ClNO4 and a molecular weight of 413.90 g/mol. Its IUPAC name is 1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-chlorophenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-chlorophenyl]methyl]azetidine-3-carboxylic acid
PubChem CID16736755
Molecular FormulaC23H24ClNO4
Molecular Weight413.90 g/mol
Exact Mass413.14
IUPAC Name1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-chlorophenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCCOc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3Cl)cc2c1
InChIInChI=1S/C23H24ClNO4/c1-2-3-8-28-18-5-7-21-16(10-18)11-22(29-21)19-6-4-15(9-20(19)24)12-25-13-17(14-25)23(26)27/h4-7,9-11,17H,2-3,8,12-14H2,1H3,(H,26,27)
InChIKeyKAEUWGJEROCSNU-UHFFFAOYSA-N
XLogP5.45
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.90
LogP ≤ 55.45
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

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-fluorobenzyl)azetidine-3-carboxylic acid
CID 16737130
1-(4-(5-Butoxybenzofuran-2-yl)-3-methoxybenzyl)azetidine-3-carboxylic acid
CID 16737316
1-(4-(5-Phenoxybenzofuran-2-yl)benzyl)azetidine-3-carboxylic acid
CID 16737511
1-(4-(5-Butoxybenzofuran-2-yl)benzyl)azetidine-3-carboxylic acid
CID 53322110
(E)-6-[2-[[[3-chloro-4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid
CID 121269381
3-Benzofurancarboxylic acid, 4-chloro-6-(diethylaminomethyl)-5-hydroxy-2-methyl-, ethyl ester
CID 41639
3-Benzofurancarboxylic acid, 4-chloro-6-(dimethylaminomethyl)-5-hydroxy-2-phenyl-, ethylester
CID 41649
3-[[4-[5-(Cyclopentylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl-(2-hydroxyethyl)amino]propanoic acid
CID 16736328
1-[[3-Fluoro-4-(5-phenoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
CID 24850203
1-[4-[5-(Cyclopentylmethoxy)-1-benzofuran-2-yl]-3-fluorobenzoyl]azetidine-3-carboxylic acid
CID 58415316

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-chlorophenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-chlorophenyl]methyl]azetidine-3-carboxylic acid (CID 16736755) is 1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-chlorophenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-chlorophenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-chlorophenyl]methyl]azetidine-3-carboxylic acid is CCCCOc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3Cl)cc2c1.
What is the InChIKey of 1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-chlorophenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is KAEUWGJEROCSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO4/c1-2-3-8-28-18-5-7-21-16(10-18)11-22(29-21)19-6-4-15(9-20(19)24)12-25-13-17(14-25)23(26)27/h4-7,9-11,17H,2-3,8,12-14H2,1H3,(H,26,27).
What are the key properties of 1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-chlorophenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-chlorophenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 413.90 g/mol, XLogP of 5.45, 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)-3-chlorophenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 16736755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).