2-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C23H27ClN2O4 — CID 23111672

IUPAC2-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)CC1COc2cc(OCCCN3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIInChI=1S/C23H27ClN2O4/c24-18-3-1-4-19(14-18)26-10-8-25(9-11-26)7-2-12-29-20-5-6-21-17(13-23(27)28)16-30-22(21)15-20/h1,3-6,14-15,17H,2,7-13,16H2,(H,27,28)
InChIKeyLJCWQNYNATXUSP-UHFFFAOYSA-N
MW430.93 g/mol
LogP3.88
Rot. Bonds8

About 2-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 23111672) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is 2-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID23111672
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Name2-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)CC1COc2cc(OCCCN3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIInChI=1S/C23H27ClN2O4/c24-18-3-1-4-19(14-18)26-10-8-25(9-11-26)7-2-12-29-20-5-6-21-17(13-23(27)28)16-30-22(21)15-20/h1,3-6,14-15,17H,2,7-13,16H2,(H,27,28)
InChIKeyLJCWQNYNATXUSP-UHFFFAOYSA-N
XLogP3.88
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-2,3-dihydro-1-benzofuran-3-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

Related Compounds

2-[6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 127031407
1-(3-chlorophenyl)-4-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]piperazine
CID 13038826
7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]chromen-2-one
CID 14014437
2-[(3R)-6-(methoxymethoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 125300617
2-[6-[3-[4-(4-cyanophenyl)phenoxy]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111792
2-[6-[[2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 127033820
3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate
CID 10621874
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]benzamide
CID 24773437
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]benzoic acid
CID 22680945
2-[6-[[3-[2,6-dimethyl-4-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 118054454
5-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpentan-1-amine
CID 62424615
1-[(4-butoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 2244902

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 23111672) is 2-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is O=C(O)CC1COc2cc(OCCCN3CCN(c4cccc(Cl)c4)CC3)ccc21.
What is the InChIKey of 2-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is LJCWQNYNATXUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c24-18-3-1-4-19(14-18)26-10-8-25(9-11-26)7-2-12-29-20-5-6-21-17(13-23(27)28)16-30-22(21)15-20/h1,3-6,14-15,17H,2,7-13,16H2,(H,27,28).
What are the key properties of 2-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 430.93 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 23111672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).