2-(4-ethenylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C33H29NO6 — CID 3523823

About 2-(4-ethenylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

2-(4-ethenylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 3523823) has the molecular formula C33H29NO6 and a molecular weight of 535.60 g/mol. Its IUPAC name is 2-(4-ethenylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 2-(4-ethenylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 3523823
• Molecular Formula: C33H29NO6
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.20
• IUPAC Name: 2-(4-ethenylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: C=Cc1ccc(N2C(=O)C3CC=C4C(c5ccccc5OCCO)C5=C(CC4C3C2=O)C(=O)C=C(C)C5=O)cc1
• InChI: InChI=1S/C33H29NO6/c1-3-19-8-10-20(11-9-19)34-32(38)23-13-12-21-24(29(23)33(34)39)17-25-26(36)16-18(2)31(37)30(25)28(21)22-6-4-5-7-27(22)40-15-14-35/h3-12,16,23-24,28-29,35H,1,13-15,17H2,2H3
• InChIKey: IOIKLGFWUGILQO-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethenylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 2-(4-ethenylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 3523823) is 2-(4-ethenylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 2-(4-ethenylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 2-(4-ethenylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is C=Cc1ccc(N2C(=O)C3CC=C4C(c5ccccc5OCCO)C5=C(CC4C3C2=O)C(=O)C=C(C)C5=O)cc1.

What is the InChIKey of 2-(4-ethenylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is IOIKLGFWUGILQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO6/c1-3-19-8-10-20(11-9-19)34-32(38)23-13-12-21-24(29(23)33(34)39)17-25-26(36)16-18(2)31(37)30(25)28(21)22-6-4-5-7-27(22)40-15-14-35/h3-12,16,23-24,28-29,35H,1,13-15,17H2,2H3.

What are the key properties of 2-(4-ethenylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

2-(4-ethenylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 535.60 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethenylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 3523823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).