[4-[(E)-5-(2,2-dimethylpropanoyloxy)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenyl] 2,2-dimethylbutanoate

C39H50N2O4 — CID 138614564

IUPAC[4-[(E)-5-(2,2-dimethylpropanoyloxy)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(/C(=C(\CCCOC(=O)C(C)(C)C)c2ccccc2)c2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C39H50N2O4/c1-8-39(5,6)37(43)45-33-22-18-31(19-23-33)35(30-16-20-32(21-17-30)41-26-24-40(7)25-27-41)34(29-13-10-9-11-14-29)15-12-28-44-36(42)38(2,3)4/h9-11,13-14,16-23H,8,12,15,24-28H2,1-7H3/b35-34+
InChIKeyQFNZRABLQJEFKR-XAHDOWKMSA-N
MW610.84 g/mol
LogP8.11
Rot. Bonds11

About [4-[(E)-5-(2,2-dimethylpropanoyloxy)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenyl] 2,2-dimethylbutanoate

[4-[(E)-5-(2,2-dimethylpropanoyloxy)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenyl] 2,2-dimethylbutanoate (PubChem CID 138614564) has the molecular formula C39H50N2O4 and a molecular weight of 610.84 g/mol. Its IUPAC name is [4-[(E)-5-(2,2-dimethylpropanoyloxy)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-[(E)-5-(2,2-dimethylpropanoyloxy)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenyl] 2,2-dimethylbutanoate
PubChem CID138614564
Molecular FormulaC39H50N2O4
Molecular Weight610.84 g/mol
Exact Mass610.38
IUPAC Name[4-[(E)-5-(2,2-dimethylpropanoyloxy)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(/C(=C(\CCCOC(=O)C(C)(C)C)c2ccccc2)c2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C39H50N2O4/c1-8-39(5,6)37(43)45-33-22-18-31(19-23-33)35(30-16-20-32(21-17-30)41-26-24-40(7)25-27-41)34(29-13-10-9-11-14-29)15-12-28-44-36(42)38(2,3)4/h9-11,13-14,16-23H,8,12,15,24-28H2,1-7H3/b35-34+
InChIKeyQFNZRABLQJEFKR-XAHDOWKMSA-N
XLogP8.11
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.84
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [4-[(E)-5-(2,2-dimethylpropanoyloxy)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenyl] 2,2-dimethylbutanoate 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 [4-[(E)-5-(2,2-dimethylpropanoyloxy)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenyl] 2,2-dimethylbutanoate?
The IUPAC name of [4-[(E)-5-(2,2-dimethylpropanoyloxy)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenyl] 2,2-dimethylbutanoate (CID 138614564) is [4-[(E)-5-(2,2-dimethylpropanoyloxy)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-[(E)-5-(2,2-dimethylpropanoyloxy)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-[(E)-5-(2,2-dimethylpropanoyloxy)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1ccc(/C(=C(\CCCOC(=O)C(C)(C)C)c2ccccc2)c2ccc(N3CCN(C)CC3)cc2)cc1.
What is the InChIKey of [4-[(E)-5-(2,2-dimethylpropanoyloxy)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenyl] 2,2-dimethylbutanoate?
The InChIKey is QFNZRABLQJEFKR-XAHDOWKMSA-N. The full InChI is InChI=1S/C39H50N2O4/c1-8-39(5,6)37(43)45-33-22-18-31(19-23-33)35(30-16-20-32(21-17-30)41-26-24-40(7)25-27-41)34(29-13-10-9-11-14-29)15-12-28-44-36(42)38(2,3)4/h9-11,13-14,16-23H,8,12,15,24-28H2,1-7H3/b35-34+.
What are the key properties of [4-[(E)-5-(2,2-dimethylpropanoyloxy)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenyl] 2,2-dimethylbutanoate?
[4-[(E)-5-(2,2-dimethylpropanoyloxy)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenyl] 2,2-dimethylbutanoate has a molecular weight of 610.84 g/mol, XLogP of 8.11, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-5-(2,2-dimethylpropanoyloxy)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 138614564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).