2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]acetic acid

C25H29ClN2O4 — CID 69170887

IUPAC2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCCCCOc2ccc3c(-c4ccc(Cl)cc4)coc3c2)CC1
InChIInChI=1S/C25H29ClN2O4/c26-20-6-4-19(5-7-20)23-18-32-24-16-21(8-9-22(23)24)31-15-3-1-2-10-27-11-13-28(14-12-27)17-25(29)30/h4-9,16,18H,1-3,10-15,17H2,(H,29,30)
InChIKeyBRXWSYRQYQHGQN-UHFFFAOYSA-N
MW456.97 g/mol
LogP5.00
Rot. Bonds10

About 2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]acetic acid

2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]acetic acid (PubChem CID 69170887) has the molecular formula C25H29ClN2O4 and a molecular weight of 456.97 g/mol. Its IUPAC name is 2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]acetic acid
PubChem CID69170887
Molecular FormulaC25H29ClN2O4
Molecular Weight456.97 g/mol
Exact Mass456.18
IUPAC Name2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCCCCOc2ccc3c(-c4ccc(Cl)cc4)coc3c2)CC1
InChIInChI=1S/C25H29ClN2O4/c26-20-6-4-19(5-7-20)23-18-32-24-16-21(8-9-22(23)24)31-15-3-1-2-10-27-11-13-28(14-12-27)17-25(29)30/h4-9,16,18H,1-3,10-15,17H2,(H,29,30)
InChIKeyBRXWSYRQYQHGQN-UHFFFAOYSA-N
XLogP5.00
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.97
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]-N-ethylacetamide
CID 25065860
2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 25065250
2-[2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]ethyl]guanidine
CID 69170073
2-[4-[5-[(3-phenyl-1-benzofuran-6-yl)oxy]pentyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 25064629
2-[4-[5-[[3-(4-cyanophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 25064630
7-[4-(4-acetylpiperazin-1-yl)butoxy]-3-phenylchromen-4-one
CID 10971851
3-(4-hydroxyphenyl)-7-(6-morpholin-4-ylhexoxy)chromen-4-one
CID 56640470
2-[4-[5-[[3-(4-chlorophenyl)-1,2-benzoxazol-6-yl]oxy]pentyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 25066896
N-propan-2-yl-2-[4-[5-[(3-thiophen-2-yl-1-benzofuran-6-yl)oxy]pentyl]piperazin-1-yl]acetamide
CID 25064207
3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-7-hydroxychromen-4-one
CID 54759747
2-[4-[5-[1-acetyl-3-(4-chlorophenyl)indol-6-yl]oxypentyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 69190292
3-phenyl-7-(4-piperazin-1-ylbutoxy)chromen-4-one
CID 11090179

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]acetic acid (CID 69170887) is 2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(CCCCCOc2ccc3c(-c4ccc(Cl)cc4)coc3c2)CC1.
What is the InChIKey of 2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]acetic acid?
The InChIKey is BRXWSYRQYQHGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O4/c26-20-6-4-19(5-7-20)23-18-32-24-16-21(8-9-22(23)24)31-15-3-1-2-10-27-11-13-28(14-12-27)17-25(29)30/h4-9,16,18H,1-3,10-15,17H2,(H,29,30).
What are the key properties of 2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]acetic acid?
2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]acetic acid has a molecular weight of 456.97 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 69170887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).