[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate

C24H21ClN2O5 — CID 126188698

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate
SMILESO=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)N3CCN(c4ccccc4)CC3)c2)o1
InChIInChI=1S/C24H21ClN2O5/c25-21-8-6-17(22-9-7-19(15-28)32-22)14-20(21)24(30)31-16-23(29)27-12-10-26(11-13-27)18-4-2-1-3-5-18/h1-9,14-15H,10-13,16H2
InChIKeyMESPQYQRDJRZJZ-UHFFFAOYSA-N
MW452.89 g/mol
LogP3.92
Rot. Bonds6

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate (PubChem CID 126188698) has the molecular formula C24H21ClN2O5 and a molecular weight of 452.89 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate
PubChem CID126188698
Molecular FormulaC24H21ClN2O5
Molecular Weight452.89 g/mol
Exact Mass452.11
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate
SMILESO=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)N3CCN(c4ccccc4)CC3)c2)o1
InChIInChI=1S/C24H21ClN2O5/c25-21-8-6-17(22-9-7-19(15-28)32-22)14-20(21)24(30)31-16-23(29)27-12-10-26(11-13-27)18-4-2-1-3-5-18/h1-9,14-15H,10-13,16H2
InChIKeyMESPQYQRDJRZJZ-UHFFFAOYSA-N
XLogP3.92
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-2-pyrrolidin-1-ylethyl) 4-(5-formylfuran-2-yl)benzoate
CID 126186859
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-chloro-2-hydroxybenzoate
CID 7990421
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate
CID 126223818
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate
CID 126416799
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylpyrrole-2-carboxylate
CID 2526458
(3-nitrophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate
CID 126187834
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 55403110
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylindole-3-carboxylate
CID 40703975
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(2-chlorophenyl)acetate
CID 7837073
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,5-difluorobenzoate
CID 7990009
(5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126015365
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7648176

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate (CID 126188698) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate is O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)N3CCN(c4ccccc4)CC3)c2)o1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate?
The InChIKey is MESPQYQRDJRZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O5/c25-21-8-6-17(22-9-7-19(15-28)32-22)14-20(21)24(30)31-16-23(29)27-12-10-26(11-13-27)18-4-2-1-3-5-18/h1-9,14-15H,10-13,16H2.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate has a molecular weight of 452.89 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate is sourced from PubChem (CID 126188698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).