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

C24H27NO4 — CID 58180700

IUPAC1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-methylphenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCCOc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3C)cc2c1
InChIInChI=1S/C24H27NO4/c1-3-4-9-28-20-6-8-22-18(11-20)12-23(29-22)21-7-5-17(10-16(21)2)13-25-14-19(15-25)24(26)27/h5-8,10-12,19H,3-4,9,13-15H2,1-2H3,(H,26,27)
InChIKeyHUTWGYZBNGRMCY-UHFFFAOYSA-N
MW393.48 g/mol
LogP5.10
Rot. Bonds8

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

1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-methylphenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 58180700) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-methylphenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-methylphenyl]methyl]azetidine-3-carboxylic acid
PubChem CID58180700
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-methylphenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCCOc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3C)cc2c1
InChIInChI=1S/C24H27NO4/c1-3-4-9-28-20-6-8-22-18(11-20)12-23(29-22)21-7-5-17(10-16(21)2)13-25-14-19(15-25)24(26)27/h5-8,10-12,19H,3-4,9,13-15H2,1-2H3,(H,26,27)
InChIKeyHUTWGYZBNGRMCY-UHFFFAOYSA-N
XLogP5.10
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 55.10
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-[[3-fluoro-4-[5-(pyrimidin-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 24850363
5-butoxy-1-benzofuran-2-carboxylic acid
CID 67998736
1-[[4-[5-(3-ethylpentyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 143545174
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564
methyl 1-[[3-fluoro-4-[5-(2-phenylethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate
CID 69049051
1-[[5-[(3-cyano-4-phenylphenyl)methoxy]-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid
CID 143575232
1-[[6-(5-benzyl-1-benzofuran-2-yl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 16737344
1-[(4-butoxy-3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 122036354
1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125528
1-[(E)-3-(2-ethyl-4-pentoxyphenyl)but-2-enyl]azetidine-3-carboxylic acid
CID 155440892
1-[[3-methyl-6-(4-phenylbutoxy)-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid
CID 23121599
4-(5-butoxy-1-benzofuran-2-yl)-3-methoxybenzaldehyde
CID 59595871

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-methylphenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-methylphenyl]methyl]azetidine-3-carboxylic acid (CID 58180700) is 1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-methylphenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-methylphenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-methylphenyl]methyl]azetidine-3-carboxylic acid is CCCCOc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3C)cc2c1.
What is the InChIKey of 1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-methylphenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is HUTWGYZBNGRMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-3-4-9-28-20-6-8-22-18(11-20)12-23(29-22)21-7-5-17(10-16(21)2)13-25-14-19(15-25)24(26)27/h5-8,10-12,19H,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-methylphenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-methylphenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 393.48 g/mol, XLogP of 5.10, 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-methylphenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 58180700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).