3-[[4-[5-(cyclopentylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl-(2-hydroxyethyl)amino]propanoic acid

C26H30FNO5 — CID 16736328

IUPAC3-[[4-[5-(cyclopentylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl-(2-hydroxyethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCO)Cc1ccc(-c2cc3cc(OCC4CCCC4)ccc3o2)c(F)c1
InChIInChI=1S/C26H30FNO5/c27-23-13-19(16-28(11-12-29)10-9-26(30)31)5-7-22(23)25-15-20-14-21(6-8-24(20)33-25)32-17-18-3-1-2-4-18/h5-8,13-15,18,29H,1-4,9-12,16-17H2,(H,30,31)
InChIKeyNXOYBLIRZJEYGA-UHFFFAOYSA-N
MW455.53 g/mol
LogP5.08
Rot. Bonds11

About 3-[[4-[5-(cyclopentylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl-(2-hydroxyethyl)amino]propanoic acid

3-[[4-[5-(cyclopentylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl-(2-hydroxyethyl)amino]propanoic acid (PubChem CID 16736328) has the molecular formula C26H30FNO5 and a molecular weight of 455.53 g/mol. Its IUPAC name is 3-[[4-[5-(cyclopentylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl-(2-hydroxyethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[5-(cyclopentylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl-(2-hydroxyethyl)amino]propanoic acid
PubChem CID16736328
Molecular FormulaC26H30FNO5
Molecular Weight455.53 g/mol
Exact Mass455.21
IUPAC Name3-[[4-[5-(cyclopentylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl-(2-hydroxyethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCO)Cc1ccc(-c2cc3cc(OCC4CCCC4)ccc3o2)c(F)c1
InChIInChI=1S/C26H30FNO5/c27-23-13-19(16-28(11-12-29)10-9-26(30)31)5-7-22(23)25-15-20-14-21(6-8-24(20)33-25)32-17-18-3-1-2-4-18/h5-8,13-15,18,29H,1-4,9-12,16-17H2,(H,30,31)
InChIKeyNXOYBLIRZJEYGA-UHFFFAOYSA-N
XLogP5.08
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[5-(cyclopentylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl-(2-hydroxyethyl)amino]propanoic acid with MolForge

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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-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-Phenoxybenzofuran-2-yl)benzyl)azetidine-3-carboxylic acid
CID 16737511
1-(4-(6-Benzylbenzofuran-2-yl)-3-fluorobenzyl)azetidine-3-carboxylic acid
CID 53320088
1-(4-(5-Butoxybenzofuran-2-yl)benzyl)azetidine-3-carboxylic acid
CID 53322110
2-Benzyl-4-[[2-hydroxyethyl(methyl)amino]methyl]-1-benzofuran-5-ol
CID 76314349
Ethyl 1-[(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methyl]piperidine-4-carboxylate
CID 40089713
2-Benzyl-4-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-1-benzofuran-5-ol
CID 76310725
2-Benzyl-4-[[bis(2-hydroxyethyl)amino]methyl]-1-benzofuran-5-ol
CID 76314350

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-(cyclopentylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl-(2-hydroxyethyl)amino]propanoic acid?
The IUPAC name of 3-[[4-[5-(cyclopentylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl-(2-hydroxyethyl)amino]propanoic acid (CID 16736328) is 3-[[4-[5-(cyclopentylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl-(2-hydroxyethyl)amino]propanoic acid.
What is the SMILES notation for 3-[[4-[5-(cyclopentylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl-(2-hydroxyethyl)amino]propanoic acid?
The canonical SMILES for 3-[[4-[5-(cyclopentylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl-(2-hydroxyethyl)amino]propanoic acid is O=C(O)CCN(CCO)Cc1ccc(-c2cc3cc(OCC4CCCC4)ccc3o2)c(F)c1.
What is the InChIKey of 3-[[4-[5-(cyclopentylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl-(2-hydroxyethyl)amino]propanoic acid?
The InChIKey is NXOYBLIRZJEYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO5/c27-23-13-19(16-28(11-12-29)10-9-26(30)31)5-7-22(23)25-15-20-14-21(6-8-24(20)33-25)32-17-18-3-1-2-4-18/h5-8,13-15,18,29H,1-4,9-12,16-17H2,(H,30,31).
What are the key properties of 3-[[4-[5-(cyclopentylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl-(2-hydroxyethyl)amino]propanoic acid?
3-[[4-[5-(cyclopentylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl-(2-hydroxyethyl)amino]propanoic acid has a molecular weight of 455.53 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-(cyclopentylmethoxy)-1-benzofuran-2-yl]-3-fluorophenyl]methyl-(2-hydroxyethyl)amino]propanoic acid is sourced from PubChem (CID 16736328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).