(2-chlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1-benzofuran-6-yl)propyl]piperazine-1-carboxylate

C23H23ClN2O5 — CID 149468265

IUPAC(2-chlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1-benzofuran-6-yl)propyl]piperazine-1-carboxylate
SMILESO=C1Cc2ccc(C(=O)CCN3CCN(C(=O)OCc4ccccc4Cl)CC3)cc2O1
InChIInChI=1S/C23H23ClN2O5/c24-19-4-2-1-3-18(19)15-30-23(29)26-11-9-25(10-12-26)8-7-20(27)16-5-6-17-14-22(28)31-21(17)13-16/h1-6,13H,7-12,14-15H2
InChIKeyZAVWFEVWMCBWKH-UHFFFAOYSA-N
MW442.90 g/mol
LogP3.33
Rot. Bonds6

About (2-chlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1-benzofuran-6-yl)propyl]piperazine-1-carboxylate

(2-chlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1-benzofuran-6-yl)propyl]piperazine-1-carboxylate (PubChem CID 149468265) has the molecular formula C23H23ClN2O5 and a molecular weight of 442.90 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1-benzofuran-6-yl)propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1-benzofuran-6-yl)propyl]piperazine-1-carboxylate
PubChem CID149468265
Molecular FormulaC23H23ClN2O5
Molecular Weight442.90 g/mol
Exact Mass442.13
IUPAC Name(2-chlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1-benzofuran-6-yl)propyl]piperazine-1-carboxylate
SMILESO=C1Cc2ccc(C(=O)CCN3CCN(C(=O)OCc4ccccc4Cl)CC3)cc2O1
InChIInChI=1S/C23H23ClN2O5/c24-19-4-2-1-3-18(19)15-30-23(29)26-11-9-25(10-12-26)8-7-20(27)16-5-6-17-14-22(28)31-21(17)13-16/h1-6,13H,7-12,14-15H2
InChIKeyZAVWFEVWMCBWKH-UHFFFAOYSA-N
XLogP3.33
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1-benzofuran-6-yl)propyl]piperazine-1-carboxylate?
The IUPAC name of (2-chlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1-benzofuran-6-yl)propyl]piperazine-1-carboxylate (CID 149468265) is (2-chlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1-benzofuran-6-yl)propyl]piperazine-1-carboxylate.
What is the SMILES notation for (2-chlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1-benzofuran-6-yl)propyl]piperazine-1-carboxylate?
The canonical SMILES for (2-chlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1-benzofuran-6-yl)propyl]piperazine-1-carboxylate is O=C1Cc2ccc(C(=O)CCN3CCN(C(=O)OCc4ccccc4Cl)CC3)cc2O1.
What is the InChIKey of (2-chlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1-benzofuran-6-yl)propyl]piperazine-1-carboxylate?
The InChIKey is ZAVWFEVWMCBWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O5/c24-19-4-2-1-3-18(19)15-30-23(29)26-11-9-25(10-12-26)8-7-20(27)16-5-6-17-14-22(28)31-21(17)13-16/h1-6,13H,7-12,14-15H2.
What are the key properties of (2-chlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1-benzofuran-6-yl)propyl]piperazine-1-carboxylate?
(2-chlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1-benzofuran-6-yl)propyl]piperazine-1-carboxylate has a molecular weight of 442.90 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1-benzofuran-6-yl)propyl]piperazine-1-carboxylate is sourced from PubChem (CID 149468265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).