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

C26H22FNO3 — CID 16737679

IUPAC1-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)c(F)c2)C1
InChIInChI=1S/C26H22FNO3/c27-23-12-19(14-28-15-21(16-28)26(29)30)6-8-22(23)25-13-20-11-18(7-9-24(20)31-25)10-17-4-2-1-3-5-17/h1-9,11-13,21H,10,14-16H2,(H,29,30)
InChIKeySQBGXZIKFRKWJQ-UHFFFAOYSA-N
MW415.46 g/mol
LogP5.35
Rot. Bonds6

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

1-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 16737679) has the molecular formula C26H22FNO3 and a molecular weight of 415.46 g/mol. Its IUPAC name is 1-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
PubChem CID16737679
Molecular FormulaC26H22FNO3
Molecular Weight415.46 g/mol
Exact Mass415.16
IUPAC Name1-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)c(F)c2)C1
InChIInChI=1S/C26H22FNO3/c27-23-12-19(14-28-15-21(16-28)26(29)30)6-8-22(23)25-13-20-11-18(7-9-24(20)31-25)10-17-4-2-1-3-5-17/h1-9,11-13,21H,10,14-16H2,(H,29,30)
InChIKeySQBGXZIKFRKWJQ-UHFFFAOYSA-N
XLogP5.35
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

(E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride
CID 127051177
2-(2-(2-((2-Chloro-3-(trifluoromethyl)benzyl)(2,2-diphenylethyl)amino)ethyl)benzofuran-5-yl)acetic acid
CID 9808622
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-Cyclohexylbenzofuran-2-yl)-3-fluorobenzyl)azetidine-3-carboxylic acid
CID 16737319
1-(4-(5-Isobutylbenzofuran-2-yl)benzyl)azetidine-3-carboxylic acid
CID 16737504
1-(4-(5-Phenethylbenzofuran-2-yl)benzyl)azetidine-3-carboxylic acid
CID 16737505
1-(4-(5-Benzylbenzofuran-2-yl)-2-fluorobenzyl)azetidine-3-carboxylic acid
CID 16737507
1-(4-(5-Phenoxybenzofuran-2-yl)benzyl)azetidine-3-carboxylic acid
CID 16737511
1-(4-(5-Butylbenzofuran-2-yl)benzyl)azetidine-3-carboxylic acid
CID 16737667
1-(4-(5-Benzylbenzofuran-2-yl)benzyl)azetidine-3-carboxylic acid
CID 16737668

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid (CID 16737679) is 1-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)c(F)c2)C1.
What is the InChIKey of 1-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is SQBGXZIKFRKWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO3/c27-23-12-19(14-28-15-21(16-28)26(29)30)6-8-22(23)25-13-20-11-18(7-9-24(20)31-25)10-17-4-2-1-3-5-17/h1-9,11-13,21H,10,14-16H2,(H,29,30).
What are the key properties of 1-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 415.46 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 16737679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).