4-(4-chloro-2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylic acid

C16H17ClN2O5 — CID 142786054

IUPAC4-(4-chloro-2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylic acid
SMILESCCOC(=O)c1cc2c(Cl)c(N3CCN(C(=O)O)CC3)ccc2o1
InChIInChI=1S/C16H17ClN2O5/c1-2-23-15(20)13-9-10-12(24-13)4-3-11(14(10)17)18-5-7-19(8-6-18)16(21)22/h3-4,9H,2,5-8H2,1H3,(H,21,22)
InChIKeyHKXRDXHEKHILEL-UHFFFAOYSA-N
MW352.77 g/mol
LogP3.06
Rot. Bonds3

About 4-(4-chloro-2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylic acid

4-(4-chloro-2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylic acid (PubChem CID 142786054) has the molecular formula C16H17ClN2O5 and a molecular weight of 352.77 g/mol. Its IUPAC name is 4-(4-chloro-2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-chloro-2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylic acid
PubChem CID142786054
Molecular FormulaC16H17ClN2O5
Molecular Weight352.77 g/mol
Exact Mass352.08
IUPAC Name4-(4-chloro-2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylic acid
SMILESCCOC(=O)c1cc2c(Cl)c(N3CCN(C(=O)O)CC3)ccc2o1
InChIInChI=1S/C16H17ClN2O5/c1-2-23-15(20)13-9-10-12(24-13)4-3-11(14(10)17)18-5-7-19(8-6-18)16(21)22/h3-4,9H,2,5-8H2,1H3,(H,21,22)
InChIKeyHKXRDXHEKHILEL-UHFFFAOYSA-N
XLogP3.06
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(4-chloro-2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylic 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 4-(4-chloro-2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(4-chloro-2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylic acid (CID 142786054) is 4-(4-chloro-2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(4-chloro-2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(4-chloro-2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylic acid is CCOC(=O)c1cc2c(Cl)c(N3CCN(C(=O)O)CC3)ccc2o1.
What is the InChIKey of 4-(4-chloro-2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylic acid?
The InChIKey is HKXRDXHEKHILEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O5/c1-2-23-15(20)13-9-10-12(24-13)4-3-11(14(10)17)18-5-7-19(8-6-18)16(21)22/h3-4,9H,2,5-8H2,1H3,(H,21,22).
What are the key properties of 4-(4-chloro-2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylic acid?
4-(4-chloro-2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylic acid has a molecular weight of 352.77 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 142786054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).