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

C42H46FNO4 — CID 126073833

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

10-benzyl-9-[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 126073833) has the molecular formula C42H46FNO4 and a molecular weight of 647.83 g/mol. Its IUPAC name is 10-benzyl-9-[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

Molecular Properties

• Compound Name: 10-benzyl-9-[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• PubChem CID: 126073833
• Molecular Formula: C42H46FNO4
• Molecular Weight: 647.83 g/mol
• Exact Mass: 647.34
• IUPAC Name: 10-benzyl-9-[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• SMILES: C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(Cc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc(OCC)c1OCc1cccc(F)c1
• InChI: InChI=1S/C42H46FNO4/c1-7-13-29-19-30(20-36(47-8-2)40(29)48-26-28-16-12-17-31(43)18-28)37-38-32(21-41(3,4)23-34(38)45)44(25-27-14-10-9-11-15-27)33-22-42(5,6)24-35(46)39(33)37/h7,9-12,14-20,37H,1,8,13,21-26H2,2-6H3
• InChIKey: DSTKKOHVRYZFSE-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.83
LogP ≤ 5	9.42
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 10-benzyl-9-[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The IUPAC name of 10-benzyl-9-[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 126073833) is 10-benzyl-9-[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

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

The canonical SMILES for 10-benzyl-9-[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(Cc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc(OCC)c1OCc1cccc(F)c1.

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

The InChIKey is DSTKKOHVRYZFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46FNO4/c1-7-13-29-19-30(20-36(47-8-2)40(29)48-26-28-16-12-17-31(43)18-28)37-38-32(21-41(3,4)23-34(38)45)44(25-27-14-10-9-11-15-27)33-22-42(5,6)24-35(46)39(33)37/h7,9-12,14-20,37H,1,8,13,21-26H2,2-6H3.

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

10-benzyl-9-[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione has a molecular weight of 647.83 g/mol, XLogP of 9.42, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-benzyl-9-[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 126073833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).