[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] 3-[4-(4-formylphenyl)piperazin-1-yl]propanoate

C25H36N2O5 — CID 147536571

IUPAC[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] 3-[4-(4-formylphenyl)piperazin-1-yl]propanoate
SMILESC=CC(=O)C(C)(C)OCCC(C)(C)OC(=O)CCN1CCN(c2ccc(C=O)cc2)CC1
InChIInChI=1S/C25H36N2O5/c1-6-22(29)25(4,5)31-18-12-24(2,3)32-23(30)11-13-26-14-16-27(17-15-26)21-9-7-20(19-28)8-10-21/h6-10,19H,1,11-18H2,2-5H3
InChIKeyFOBQVJQWYUGJIM-UHFFFAOYSA-N
MW444.57 g/mol
LogP3.27
Rot. Bonds12

About [2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] 3-[4-(4-formylphenyl)piperazin-1-yl]propanoate

[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] 3-[4-(4-formylphenyl)piperazin-1-yl]propanoate (PubChem CID 147536571) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is [2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] 3-[4-(4-formylphenyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Name[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] 3-[4-(4-formylphenyl)piperazin-1-yl]propanoate
PubChem CID147536571
Molecular FormulaC25H36N2O5
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC Name[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] 3-[4-(4-formylphenyl)piperazin-1-yl]propanoate
SMILESC=CC(=O)C(C)(C)OCCC(C)(C)OC(=O)CCN1CCN(c2ccc(C=O)cc2)CC1
InChIInChI=1S/C25H36N2O5/c1-6-22(29)25(4,5)31-18-12-24(2,3)32-23(30)11-13-26-14-16-27(17-15-26)21-9-7-20(19-28)8-10-21/h6-10,19H,1,11-18H2,2-5H3
InChIKeyFOBQVJQWYUGJIM-UHFFFAOYSA-N
XLogP3.27
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] 3-[4-(4-formylphenyl)piperazin-1-yl]propanoate 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 [2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] 3-[4-(4-formylphenyl)piperazin-1-yl]propanoate?
The IUPAC name of [2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] 3-[4-(4-formylphenyl)piperazin-1-yl]propanoate (CID 147536571) is [2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] 3-[4-(4-formylphenyl)piperazin-1-yl]propanoate.
What is the SMILES notation for [2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] 3-[4-(4-formylphenyl)piperazin-1-yl]propanoate?
The canonical SMILES for [2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] 3-[4-(4-formylphenyl)piperazin-1-yl]propanoate is C=CC(=O)C(C)(C)OCCC(C)(C)OC(=O)CCN1CCN(c2ccc(C=O)cc2)CC1.
What is the InChIKey of [2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] 3-[4-(4-formylphenyl)piperazin-1-yl]propanoate?
The InChIKey is FOBQVJQWYUGJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O5/c1-6-22(29)25(4,5)31-18-12-24(2,3)32-23(30)11-13-26-14-16-27(17-15-26)21-9-7-20(19-28)8-10-21/h6-10,19H,1,11-18H2,2-5H3.
What are the key properties of [2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] 3-[4-(4-formylphenyl)piperazin-1-yl]propanoate?
[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] 3-[4-(4-formylphenyl)piperazin-1-yl]propanoate has a molecular weight of 444.57 g/mol, XLogP of 3.27, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] 3-[4-(4-formylphenyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 147536571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).