9-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

C47H51NO4 — CID 126078260

About 9-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

9-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 126078260) has the molecular formula C47H51NO4 and a molecular weight of 693.93 g/mol. Its IUPAC name is 9-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

Molecular Properties

• Compound Name: 9-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• PubChem CID: 126078260
• Molecular Formula: C47H51NO4
• Molecular Weight: 693.93 g/mol
• Exact Mass: 693.38
• IUPAC Name: 9-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• SMILES: C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc(OCC)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C47H51NO4/c1-7-15-33-24-35(25-41(51-8-2)45(33)52-30-34-20-14-19-32-18-12-13-21-36(32)34)42-43-37(26-46(3,4)28-39(43)49)48(23-22-31-16-10-9-11-17-31)38-27-47(5,6)29-40(50)44(38)42/h7,9-14,16-21,24-25,42H,1,8,15,22-23,26-30H2,2-6H3
• InChIKey: SQLISBXMYUGELB-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.93
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The IUPAC name of 9-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 126078260) is 9-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

What is the SMILES notation for 9-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The canonical SMILES for 9-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc(OCC)c1OCc1cccc2ccccc12.

What is the InChIKey of 9-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The InChIKey is SQLISBXMYUGELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51NO4/c1-7-15-33-24-35(25-41(51-8-2)45(33)52-30-34-20-14-19-32-18-12-13-21-36(32)34)42-43-37(26-46(3,4)28-39(43)49)48(23-22-31-16-10-9-11-17-31)38-27-47(5,6)29-40(50)44(38)42/h7,9-14,16-21,24-25,42H,1,8,15,22-23,26-30H2,2-6H3.

What are the key properties of 9-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

9-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione has a molecular weight of 693.93 g/mol, XLogP of 10.47, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 126078260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).