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

C37H39NO4 — CID 126077467

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

9-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (PubChem CID 126077467) has the molecular formula C37H39NO4 and a molecular weight of 561.72 g/mol. Its IUPAC name is 9-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione.

Molecular Properties

• Compound Name: 9-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
• PubChem CID: 126077467
• Molecular Formula: C37H39NO4
• Molecular Weight: 561.72 g/mol
• Exact Mass: 561.29
• IUPAC Name: 9-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
• SMILES: C=CCc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(OCC)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C37H39NO4/c1-4-12-25-21-27(22-33(41-6-3)37(25)42-23-26-15-9-14-24-13-7-8-16-28(24)26)34-35-29(17-10-19-31(35)39)38(5-2)30-18-11-20-32(40)36(30)34/h4,7-9,13-16,21-22,34H,1,5-6,10-12,17-20,23H2,2-3H3
• InChIKey: NFSHKEFPZFZKCD-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.72
LogP ≤ 5	7.98
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]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?

The IUPAC name of 9-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (CID 126077467) is 9-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione.

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

The canonical SMILES for 9-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione is C=CCc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(OCC)c1OCc1cccc2ccccc12.

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

The InChIKey is NFSHKEFPZFZKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39NO4/c1-4-12-25-21-27(22-33(41-6-3)37(25)42-23-26-15-9-14-24-13-7-8-16-28(24)26)34-35-29(17-10-19-31(35)39)38(5-2)30-18-11-20-32(40)36(30)34/h4,7-9,13-16,21-22,34H,1,5-6,10-12,17-20,23H2,2-3H3.

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

9-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione has a molecular weight of 561.72 g/mol, XLogP of 7.98, 9 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]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 126077467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).