dibenzyl 2-(4-methylpenta-2,3-dienyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate

C32H32O4 — CID 46188652

IUPACdibenzyl 2-(4-methylpenta-2,3-dienyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate
SMILESCC(C)=C=CCC(C/C=C/c1ccccc1)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H32O4/c1-26(2)14-12-22-32(23-13-21-27-15-6-3-7-16-27,30(33)35-24-28-17-8-4-9-18-28)31(34)36-25-29-19-10-5-11-20-29/h3-13,15-21H,22-25H2,1-2H3/b21-13+
InChIKeyAFFJHGUYUPMRSF-FYJGNVAPSA-N
MW480.60 g/mol
LogP7.07
Rot. Bonds11

About dibenzyl 2-(4-methylpenta-2,3-dienyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate

dibenzyl 2-(4-methylpenta-2,3-dienyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate (PubChem CID 46188652) has the molecular formula C32H32O4 and a molecular weight of 480.60 g/mol. Its IUPAC name is dibenzyl 2-(4-methylpenta-2,3-dienyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-(4-methylpenta-2,3-dienyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate
PubChem CID46188652
Molecular FormulaC32H32O4
Molecular Weight480.60 g/mol
Exact Mass480.23
IUPAC Namedibenzyl 2-(4-methylpenta-2,3-dienyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate
SMILESCC(C)=C=CCC(C/C=C/c1ccccc1)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H32O4/c1-26(2)14-12-22-32(23-13-21-27-15-6-3-7-16-27,30(33)35-24-28-17-8-4-9-18-28)31(34)36-25-29-19-10-5-11-20-29/h3-13,15-21H,22-25H2,1-2H3/b21-13+
InChIKeyAFFJHGUYUPMRSF-FYJGNVAPSA-N
XLogP7.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dibenzyl 2-(4-methylpenta-2,3-dienyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate 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 dibenzyl 2-(4-methylpenta-2,3-dienyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate?
The IUPAC name of dibenzyl 2-(4-methylpenta-2,3-dienyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate (CID 46188652) is dibenzyl 2-(4-methylpenta-2,3-dienyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate.
What is the SMILES notation for dibenzyl 2-(4-methylpenta-2,3-dienyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate?
The canonical SMILES for dibenzyl 2-(4-methylpenta-2,3-dienyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate is CC(C)=C=CCC(C/C=C/c1ccccc1)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-(4-methylpenta-2,3-dienyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate?
The InChIKey is AFFJHGUYUPMRSF-FYJGNVAPSA-N. The full InChI is InChI=1S/C32H32O4/c1-26(2)14-12-22-32(23-13-21-27-15-6-3-7-16-27,30(33)35-24-28-17-8-4-9-18-28)31(34)36-25-29-19-10-5-11-20-29/h3-13,15-21H,22-25H2,1-2H3/b21-13+.
What are the key properties of dibenzyl 2-(4-methylpenta-2,3-dienyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate?
dibenzyl 2-(4-methylpenta-2,3-dienyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate has a molecular weight of 480.60 g/mol, XLogP of 7.07, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-(4-methylpenta-2,3-dienyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate is sourced from PubChem (CID 46188652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).