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

C23H22FNO4 — CID 16736754

IUPAC1-[[4-[5-(cyclopropylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4cc(OCC5CC5)ccc4o3)c(F)c2)C1
InChIInChI=1S/C23H22FNO4/c24-20-7-15(10-25-11-17(12-25)23(26)27)3-5-19(20)22-9-16-8-18(4-6-21(16)29-22)28-13-14-1-2-14/h3-9,14,17H,1-2,10-13H2,(H,26,27)
InChIKeyBYFKPGCGGJYLMW-UHFFFAOYSA-N
MW395.43 g/mol
LogP4.54
Rot. Bonds7

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

1-[[4-[5-(cyclopropylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 16736754) has the molecular formula C23H22FNO4 and a molecular weight of 395.43 g/mol. Its IUPAC name is 1-[[4-[5-(cyclopropylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-(cyclopropylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
PubChem CID16736754
Molecular FormulaC23H22FNO4
Molecular Weight395.43 g/mol
Exact Mass395.15
IUPAC Name1-[[4-[5-(cyclopropylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4cc(OCC5CC5)ccc4o3)c(F)c2)C1
InChIInChI=1S/C23H22FNO4/c24-20-7-15(10-25-11-17(12-25)23(26)27)3-5-19(20)22-9-16-8-18(4-6-21(16)29-22)28-13-14-1-2-14/h3-9,14,17H,1-2,10-13H2,(H,26,27)
InChIKeyBYFKPGCGGJYLMW-UHFFFAOYSA-N
XLogP4.54
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-(5-(Cyclopentylmethoxy)benzofuran-2-yl)-3-fluorobenzyl)azetidine-3-carboxylic acid
CID 16735046
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
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
1-(4-(5-Cyclohexylbenzofuran-2-yl)benzyl)azetidine-3-carboxylic acid
CID 16737670

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(cyclopropylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-(cyclopropylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid (CID 16736754) is 1-[[4-[5-(cyclopropylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-(cyclopropylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-(cyclopropylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3cc4cc(OCC5CC5)ccc4o3)c(F)c2)C1.
What is the InChIKey of 1-[[4-[5-(cyclopropylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is BYFKPGCGGJYLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO4/c24-20-7-15(10-25-11-17(12-25)23(26)27)3-5-19(20)22-9-16-8-18(4-6-21(16)29-22)28-13-14-1-2-14/h3-9,14,17H,1-2,10-13H2,(H,26,27).
What are the key properties of 1-[[4-[5-(cyclopropylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-(cyclopropylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 395.43 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(cyclopropylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 16736754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).