2-[6-[1,3-dioxo-4-(2-prop-2-enylphenoxy)isoindol-2-yl]hexyl]-4-(2-prop-2-enylphenoxy)isoindole-1,3-dione

C40H36N2O6 — CID 67863180

IUPAC2-[6-[1,3-dioxo-4-(2-prop-2-enylphenoxy)isoindol-2-yl]hexyl]-4-(2-prop-2-enylphenoxy)isoindole-1,3-dione
SMILESC=CCc1ccccc1Oc1cccc2c1C(=O)N(CCCCCCN1C(=O)c3cccc(Oc4ccccc4CC=C)c3C1=O)C2=O
InChIInChI=1S/C40H36N2O6/c1-3-15-27-17-7-9-21-31(27)47-33-23-13-19-29-35(33)39(45)41(37(29)43)25-11-5-6-12-26-42-38(44)30-20-14-24-34(36(30)40(42)46)48-32-22-10-8-18-28(32)16-4-2/h3-4,7-10,13-14,17-24H,1-2,5-6,11-12,15-16,25-26H2
InChIKeyNJCBBENTYDNPJD-UHFFFAOYSA-N
MW640.74 g/mol
LogP8.18
Rot. Bonds15

About 2-[6-[1,3-dioxo-4-(2-prop-2-enylphenoxy)isoindol-2-yl]hexyl]-4-(2-prop-2-enylphenoxy)isoindole-1,3-dione

2-[6-[1,3-dioxo-4-(2-prop-2-enylphenoxy)isoindol-2-yl]hexyl]-4-(2-prop-2-enylphenoxy)isoindole-1,3-dione (PubChem CID 67863180) has the molecular formula C40H36N2O6 and a molecular weight of 640.74 g/mol. Its IUPAC name is 2-[6-[1,3-dioxo-4-(2-prop-2-enylphenoxy)isoindol-2-yl]hexyl]-4-(2-prop-2-enylphenoxy)isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[1,3-dioxo-4-(2-prop-2-enylphenoxy)isoindol-2-yl]hexyl]-4-(2-prop-2-enylphenoxy)isoindole-1,3-dione
PubChem CID67863180
Molecular FormulaC40H36N2O6
Molecular Weight640.74 g/mol
Exact Mass640.26
IUPAC Name2-[6-[1,3-dioxo-4-(2-prop-2-enylphenoxy)isoindol-2-yl]hexyl]-4-(2-prop-2-enylphenoxy)isoindole-1,3-dione
SMILESC=CCc1ccccc1Oc1cccc2c1C(=O)N(CCCCCCN1C(=O)c3cccc(Oc4ccccc4CC=C)c3C1=O)C2=O
InChIInChI=1S/C40H36N2O6/c1-3-15-27-17-7-9-21-31(27)47-33-23-13-19-29-35(33)39(45)41(37(29)43)25-11-5-6-12-26-42-38(44)30-20-14-24-34(36(30)40(42)46)48-32-22-10-8-18-28(32)16-4-2/h3-4,7-10,13-14,17-24H,1-2,5-6,11-12,15-16,25-26H2
InChIKeyNJCBBENTYDNPJD-UHFFFAOYSA-N
XLogP8.18
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.74
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[6-[1,3-dioxo-4-(2-prop-2-enylphenoxy)isoindol-2-yl]hexyl]-4-(2-prop-2-enylphenoxy)isoindole-1,3-dione 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-[6-[1,3-dioxo-4-(2-prop-2-enylphenoxy)isoindol-2-yl]hexyl]-4-(2-prop-2-enylphenoxy)isoindole-1,3-dione?
The IUPAC name of 2-[6-[1,3-dioxo-4-(2-prop-2-enylphenoxy)isoindol-2-yl]hexyl]-4-(2-prop-2-enylphenoxy)isoindole-1,3-dione (CID 67863180) is 2-[6-[1,3-dioxo-4-(2-prop-2-enylphenoxy)isoindol-2-yl]hexyl]-4-(2-prop-2-enylphenoxy)isoindole-1,3-dione.
What is the SMILES notation for 2-[6-[1,3-dioxo-4-(2-prop-2-enylphenoxy)isoindol-2-yl]hexyl]-4-(2-prop-2-enylphenoxy)isoindole-1,3-dione?
The canonical SMILES for 2-[6-[1,3-dioxo-4-(2-prop-2-enylphenoxy)isoindol-2-yl]hexyl]-4-(2-prop-2-enylphenoxy)isoindole-1,3-dione is C=CCc1ccccc1Oc1cccc2c1C(=O)N(CCCCCCN1C(=O)c3cccc(Oc4ccccc4CC=C)c3C1=O)C2=O.
What is the InChIKey of 2-[6-[1,3-dioxo-4-(2-prop-2-enylphenoxy)isoindol-2-yl]hexyl]-4-(2-prop-2-enylphenoxy)isoindole-1,3-dione?
The InChIKey is NJCBBENTYDNPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2O6/c1-3-15-27-17-7-9-21-31(27)47-33-23-13-19-29-35(33)39(45)41(37(29)43)25-11-5-6-12-26-42-38(44)30-20-14-24-34(36(30)40(42)46)48-32-22-10-8-18-28(32)16-4-2/h3-4,7-10,13-14,17-24H,1-2,5-6,11-12,15-16,25-26H2.
What are the key properties of 2-[6-[1,3-dioxo-4-(2-prop-2-enylphenoxy)isoindol-2-yl]hexyl]-4-(2-prop-2-enylphenoxy)isoindole-1,3-dione?
2-[6-[1,3-dioxo-4-(2-prop-2-enylphenoxy)isoindol-2-yl]hexyl]-4-(2-prop-2-enylphenoxy)isoindole-1,3-dione has a molecular weight of 640.74 g/mol, XLogP of 8.18, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1,3-dioxo-4-(2-prop-2-enylphenoxy)isoindol-2-yl]hexyl]-4-(2-prop-2-enylphenoxy)isoindole-1,3-dione is sourced from PubChem (CID 67863180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).