ethyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate

C25H24N2O5 — CID 169333206

IUPACethyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(-c2ccc(C=O)o2)c1
InChIInChI=1S/C25H24N2O5/c1-2-31-25(30)19-8-10-22(21(16-19)23-11-9-20(17-28)32-23)26-12-14-27(15-13-26)24(29)18-6-4-3-5-7-18/h3-11,16-17H,2,12-15H2,1H3
InChIKeyJPCFKAIXJOKXPP-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.90
Rot. Bonds6

About ethyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate

ethyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate (PubChem CID 169333206) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is ethyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate
PubChem CID169333206
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Nameethyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(-c2ccc(C=O)o2)c1
InChIInChI=1S/C25H24N2O5/c1-2-31-25(30)19-8-10-22(21(16-19)23-11-9-20(17-28)32-23)26-12-14-27(15-13-26)24(29)18-6-4-3-5-7-18/h3-11,16-17H,2,12-15H2,1H3
InChIKeyJPCFKAIXJOKXPP-UHFFFAOYSA-N
XLogP3.90
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.90
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

methyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate
CID 169334489
ethyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 43914493
ethyl 4-cyano-3-(5-formylfuran-2-yl)benzoate
CID 129188281
ethyl 1-[2-(5-formylfuran-2-yl)phenyl]piperidine-4-carboxylate
CID 169336252
methyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 17092150
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
ethyl 2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzoate
CID 113080740
4-[4-ethoxycarbonyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
CID 151465294
ethyl 3-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-(4-benzoylpiperazin-1-yl)benzoate
CID 43913451
ethyl 4-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]benzoate
CID 42767164
ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate
CID 36730820
ethyl 4-[3-(5-formylfuran-2-yl)-4-nitrophenyl]piperazine-1-carboxylate
CID 169333675

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate?
The IUPAC name of ethyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate (CID 169333206) is ethyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate.
What is the SMILES notation for ethyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate?
The canonical SMILES for ethyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate is CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(-c2ccc(C=O)o2)c1.
What is the InChIKey of ethyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate?
The InChIKey is JPCFKAIXJOKXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-2-31-25(30)19-8-10-22(21(16-19)23-11-9-20(17-28)32-23)26-12-14-27(15-13-26)24(29)18-6-4-3-5-7-18/h3-11,16-17H,2,12-15H2,1H3.
What are the key properties of ethyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate?
ethyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate has a molecular weight of 432.48 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate is sourced from PubChem (CID 169333206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).