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

C24H22N2O5 — CID 169334489

IUPACmethyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(-c2ccc(C=O)o2)c1
InChIInChI=1S/C24H22N2O5/c1-30-24(29)18-7-9-21(20(15-18)22-10-8-19(16-27)31-22)25-11-13-26(14-12-25)23(28)17-5-3-2-4-6-17/h2-10,15-16H,11-14H2,1H3
InChIKeyKYFLZORSRFITSU-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.51
Rot. Bonds5

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

methyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate (PubChem CID 169334489) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is methyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate
PubChem CID169334489
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Namemethyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(-c2ccc(C=O)o2)c1
InChIInChI=1S/C24H22N2O5/c1-30-24(29)18-7-9-21(20(15-18)22-10-8-19(16-27)31-22)25-11-13-26(14-12-25)23(28)17-5-3-2-4-6-17/h2-10,15-16H,11-14H2,1H3
InChIKeyKYFLZORSRFITSU-UHFFFAOYSA-N
XLogP3.51
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate
CID 169333206
methyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 17092150
methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzoate
CID 17092159
methyl 2-(4-benzoylpiperazin-1-yl)benzoate
CID 113078358
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3,5-dimethylbenzoyl)amino]benzoate
CID 17091506
methyl 3-(4-benzoylpiperazin-1-yl)-4,5-dimethylbenzoate
CID 132548762
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(2,6-dimethoxybenzoyl)amino]benzoate
CID 17334081
methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,3-dihydroxypropylamino)benzoate
CID 168595587
methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]amino]benzoate
CID 17092162
methyl 2-(4-benzoylpiperazin-1-yl)-5-sulfamoylbenzoate
CID 55534420
ethyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 43914493
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate
CID 17091865

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate?
The IUPAC name of methyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate (CID 169334489) is methyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate.
What is the SMILES notation for methyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate?
The canonical SMILES for methyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate is COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(-c2ccc(C=O)o2)c1.
What is the InChIKey of methyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate?
The InChIKey is KYFLZORSRFITSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-30-24(29)18-7-9-21(20(15-18)22-10-8-19(16-27)31-22)25-11-13-26(14-12-25)23(28)17-5-3-2-4-6-17/h2-10,15-16H,11-14H2,1H3.
What are the key properties of methyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate?
methyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate has a molecular weight of 418.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate is sourced from PubChem (CID 169334489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).