2-[3-[4-(dimethylamino)phenyl]-1-benzofuran-7-yl]acetic acid

C18H17NO3 — CID 21447391

IUPAC2-[3-[4-(dimethylamino)phenyl]-1-benzofuran-7-yl]acetic acid
SMILESCN(C)c1ccc(-c2coc3c(CC(=O)O)cccc23)cc1
InChIInChI=1S/C18H17NO3/c1-19(2)14-8-6-12(7-9-14)16-11-22-18-13(10-17(20)21)4-3-5-15(16)18/h3-9,11H,10H2,1-2H3,(H,20,21)
InChIKeyCLOMKRJQQPAXBG-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.79
Rot. Bonds4

About 2-[3-[4-(dimethylamino)phenyl]-1-benzofuran-7-yl]acetic acid

2-[3-[4-(dimethylamino)phenyl]-1-benzofuran-7-yl]acetic acid (PubChem CID 21447391) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[3-[4-(dimethylamino)phenyl]-1-benzofuran-7-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(dimethylamino)phenyl]-1-benzofuran-7-yl]acetic acid
PubChem CID21447391
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name2-[3-[4-(dimethylamino)phenyl]-1-benzofuran-7-yl]acetic acid
SMILESCN(C)c1ccc(-c2coc3c(CC(=O)O)cccc23)cc1
InChIInChI=1S/C18H17NO3/c1-19(2)14-8-6-12(7-9-14)16-11-22-18-13(10-17(20)21)4-3-5-15(16)18/h3-9,11H,10H2,1-2H3,(H,20,21)
InChIKeyCLOMKRJQQPAXBG-UHFFFAOYSA-N
XLogP3.79
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-[4-(dimethylamino)phenyl]-1-benzofuran-7-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(dimethylamino)phenyl]-1-benzofuran-7-yl]acetic acid?
The IUPAC name of 2-[3-[4-(dimethylamino)phenyl]-1-benzofuran-7-yl]acetic acid (CID 21447391) is 2-[3-[4-(dimethylamino)phenyl]-1-benzofuran-7-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-(dimethylamino)phenyl]-1-benzofuran-7-yl]acetic acid?
The canonical SMILES for 2-[3-[4-(dimethylamino)phenyl]-1-benzofuran-7-yl]acetic acid is CN(C)c1ccc(-c2coc3c(CC(=O)O)cccc23)cc1.
What is the InChIKey of 2-[3-[4-(dimethylamino)phenyl]-1-benzofuran-7-yl]acetic acid?
The InChIKey is CLOMKRJQQPAXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-19(2)14-8-6-12(7-9-14)16-11-22-18-13(10-17(20)21)4-3-5-15(16)18/h3-9,11H,10H2,1-2H3,(H,20,21).
What are the key properties of 2-[3-[4-(dimethylamino)phenyl]-1-benzofuran-7-yl]acetic acid?
2-[3-[4-(dimethylamino)phenyl]-1-benzofuran-7-yl]acetic acid has a molecular weight of 295.34 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(dimethylamino)phenyl]-1-benzofuran-7-yl]acetic acid is sourced from PubChem (CID 21447391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).